기본 정보
- CAS
94200-84-7- 표준 SMILES
CCN(CCO)c1ccc(N=C2C=C(C(=O)NCCCCOc3ccc(C(C)(C)C)cc3C3CCCC3)C(=O)c3ccccc32)c(C)c1- InChIKey
VDEDPTHMIPKIFK-UHFFFAOYSA-N- 분자식
- C41H51N3O4
- 평균 분자량
- 649.9 g/mol
- 단동위원소 질량
- 649.38795712
이름 및 식별자
- 우선 이름
- N-[4-[2-Cyclopentyl-4-(1,1-dimethylethyl)phenoxy]butyl]-4-[[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino]-1,4-dihydro-1-oxo-2-naphthalenecarboxamide
- IUPAC
- N-[4-(4-tert-butyl-2-cyclopentylphenoxy)butyl]-4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide
- 영어명
- N-[4-[2-cyclopentyl-4-(1,1-dimethylethyl)phenoxy]butyl]-4-[[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino]-1,4-dihydro-1-oxonaphthalene-2-carboxamide
- 분자식
- C41H51N3O4
- 분자량
- 649.86
이름 및 동의어
94200-84-7N-[4-[2-Cyclopentyl-4-(1,1-dimethylethyl)phenoxy]butyl]-4-[[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino]-1,4-dihydro-1-oxo-2-naphthalenecarboxamideN-(4-(2-Cyclopentyl-4-(1,1-dimethylethyl)phenoxy)butyl)-4-((4-(ethyl(2-hydroxyethyl)amino)-2-methylphenyl)imino)-1,4-dihydro-1-oxo-2-naphthalenecarboxamideRefChem:361633EINECS 303-564-9N-(4-(2-Cyclopentyl-4-(1,1-dimethylethyl)phenoxy)butyl)-4-((4-(ethyl(2-hydroxyethyl)amino)-2-methylphenyl)imino)-1,4-dihydro-1-oxonaphthalene-2-carboxamideVDEDPTHMIPKIFK-UHFFFAOYSA-NDTXSID401099979NS00065284N-[4-(4-tert-butyl-2-cyclopentylphenoxy)butyl]-4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamideN-[4-[2-cyclopentyl-4-(1,1-dimethylethyl)phenoxy]butyl]-4-[[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino]-1,4-dihydro-1-oxonaphthalene-2-carboxamide
데이터베이스 식별자
- CAS
94200-84-7
물성
구조 계산 물성
- XLogP
- 9.5
- 극성 표면적
- 91.2 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 48
- 형식 전하
- 0
- 복잡도
- 1,120
실험 및 물리화학적 성질
Endocrine DisruptorsPotential endocrine disrupting compound
물리화학적 성질
- 끓는 점
- 811.019 · 811.019±65.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.144 · 1.144±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 12.026 · 12.026±0.20(predicted)
관련 반응
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