기본 정보
- CAS
438197-18-3- 표준 SMILES
CCOC(=O)c1c(NC(=S)NC(=O)c2cc(-c3cccc(OCC(C)C)c3)nc3ccccc23)sc2c1CCCCC2- InChIKey
XYRZEVQLBYKYNL-UHFFFAOYSA-N- 분자식
- C33H35N3O4S2
- 평균 분자량
- 601.8 g/mol
- 단동위원소 질량
- 601.20689895
이름 및 식별자
- 우선 이름
- ethyl 2-[[2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
- IUPAC
- ethyl 2-[[2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
- 영어명
- ethyl 2-{[({[2-(3-isobutoxyphenyl)-4-quinolinyl]carbonyl}amino)carbothioyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
- 분자식
- C33H35N3O4S2
- 분자량
- 601.78
이름 및 동의어
ethyl 2-{[({[2-(3-isobutoxyphenyl)-4-quinolinyl]carbonyl}amino)carbothioyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylateAK-968/41017154STK301438AKOS003791520ethyl 2-[[2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate438197-18-3ethyl 2-(3-(2-(3-isobutoxyphenyl)quinoline-4-carbonyl)thioureido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylateethyl 2-[({2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl}carbamothioyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylateethyl 2-{[({2-[3-(2-methylpropoxy)phenyl]quinolin-4-yl}carbonyl)carbamothioyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate4H-Cyclohepta[b]thiophene-3-carboxylic acid, 5,6,7,8-tetrahydro-2-[[[[[2-[3-(2-methylpropoxy)phenyl]-4-quinolinyl]carbonyl]amino]thioxomethyl]amino]-, ethyl ester
데이터베이스 식별자
- CAS
물성
구조 계산 물성
- XLogP
- 8.8
- 극성 표면적
- 150 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 42
- 형식 전하
- 0
- 복잡도
- 935
물리화학적 성질
- 밀도
- 1.27 · 1.270±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 6.49 · 6.49±0.70(Predicted)
화학 및 산업
공급사1 곳
SPECS[email protected]
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