4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 396727
• 分子式: C18H16ClFN2O2
• 平均质量: 346.7832432
• 单一同位素质量: 346.08843366
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1c(c(ccc1Cl)C)F
• Canonical SMILES: CN1C(=O)CN(C(=O)c2c1cccc2)Cc1c(Cl)ccc(c1F)C
• InChI: InChI=1S/C18H16ClFN2O2/c1-11-7-8-14(19)13(17(11)20)9-22-10-16(23)21(2)15-6-4-3-5-12(15)18(22)24/h3-8H,9-10H2,1-2H3
• InChIKey: GVIHLRIRQGDERA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione
• 别名: 4-(6-chloro-2-fluoro-3-methylbenzyl)-1-methyl-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): 3.0589848
• LogD (pH = 7.4): 3.0589848
• Log P: 3.0589848
• 摩尔折射率: 91.0246 cm^3
• 极化性: 33.939594 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.29
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2