기본 정보
- CAS
337496-45-4- 표준 SMILES
CCCCCSc1nc2c(c(=O)n1C1CCOC(C)(C)C1)C1(CCCC1)Cc1ccccc1-2- InChIKey
MBKRNUVWPCGHKF-UHFFFAOYSA-N- 분자식
- C28H38N2O2S
- 평균 분자량
- 466.7 g/mol
- 단동위원소 질량
- 466.26539963
이름 및 식별자
- 우선 이름
- 3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-(pentylsulfanyl)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one
- IUPAC
- 3-(2,2-dimethyloxan-4-yl)-2-pentylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
- 영어명
- 3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-(pentylsulfanyl)-5,6-dihydrospiro(benzo[h]quinazoline-5,1'-cyclopentane)-4(3H)-one
- 분자식
- C28H38N2O2S
- 분자량
- 466.68
이름 및 동의어
337496-45-43-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-(pentylsulfanyl)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-(pentylsulfanyl)-5,6-dihydrospiro(benzo[h]quinazoline-5,1'-cyclopentane)-4(3H)-one3-(2,2-dimethyloxan-4-yl)-2-pentylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-oneMFCD01559258STK038976AKOS000546942AKOS022078745ZINC000002181965ZINC000002181966ST50338658AN-512/12673335
이름 더 보기
Spiro[benzo[h]quinazoline-5(3H),1'-cyclopentan]-4(6H)-one, 2-(pentylthio)-3-(tetrahydro-2,2-dimethyl-2H-pyran-4-yl)-
CCCCCSc1nc2c3ccccc3CC3(c2c(=O)n1C1CCOC(C1)(C)C)CCCC3CCCCCSC1=NC2=C(C(=O)N1C3CCOC(C3)(C)C)C4(CCCC4)CC5=CC=CC=C523(22DIMETHYLOXAN4YL)2PENTYLSULFANYLSPIRO(6HBENZO(H)QUINAZOLINE51CYCLOPENTANE)4ONE3(22DIMETHYLTETRAHYDRO2HPYRAN4YL)2(PENTYLSULFANYL)3HSPIRO(BENZO(H)QUINAZOLINE51CYCLOPENTAN)4(6H)ONE3(22DIMETHYLTETRAHYDRO2HPYRAN4YL)2(PENTYLSULFANYL)56DIHYDROSPIRO(BENZO(H)QUINAZOLINE51CYCLOPENTANE)4(3H)ONE3(22dimethyltetrahydro2Hpyran4yl)2(pentylthio)3Hspiro(benzo(h)quinazoline51cyclopentan)4(6H)one3-(2,2-dimethyl(2H-3,4,5,6-tetrahydropyran-4-yl))-2-pentylthiospiro[3,5,6-trih ydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-(pentylthio)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one
물성
구조 계산 물성
- XLogP
- 6.9
- 극성 표면적
- 67.2 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 811
물리화학적 성질
- 끓는 점
- 605.6 · 605.6±65.0 °C(Predicted)
- 밀도
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -1.94 · -1.94±0.20(Predicted)
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