1-methyl-4-{[2-methyl-5-(trifluoromethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 649602
• 分子式: C19H17F3N2O2
• 平均质量: 362.3456896
• 单一同位素质量: 362.12421245
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1cc(C(F)(F)F)ccc1C
• Canonical SMILES: Cc1ccc(cc1CN1CC(=O)N(c2c(C1=O)cccc2)C)C(F)(F)F
• InChI: InChI=1S/C19H17F3N2O2/c1-12-7-8-14(19(20,21)22)9-13(12)10-24-11-17(25)23(2)16-6-4-3-5-15(16)18(24)26/h3-9H,10-11H2,1-2H3
• InChIKey: ZBMMTMBRKPBPQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[2-methyl-5-(trifluoromethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 1-methyl-4-{[2-methyl-5-(trifluoromethyl)phenyl]methyl}-3H-1,4-benzodiazepine-2,5-dione
• 别名: 1-methyl-4-[2-methyl-5-(trifluoromethyl)benzyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1900866
• LogD (pH = 7.4): 3.1900866
• Log P: 3.1900866
• 摩尔折射率: 91.9771 cm^3
• 极化性: 33.432865 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.72
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3