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

• ChemBase编号: 460827
• 分子式: C19H19FN2O4
• 平均质量: 358.3635632
• 单一同位素质量: 358.13288532
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1c(cc(c(c1)OC)OC)F
• Canonical SMILES: COc1cc(CN2CC(=O)N(c3c(C2=O)cccc3)C)c(cc1OC)F
• InChI: InChI=1S/C19H19FN2O4/c1-21-15-7-5-4-6-13(15)19(24)22(11-18(21)23)10-12-8-16(25-2)17(26-3)9-14(12)20/h4-9H,10-11H2,1-3H3
• InChIKey: VPHOJMJNDNOMJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione
• 别名: 4-(2-fluoro-4,5-dimethoxybenzyl)-1-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6261762
• LogD (pH = 7.4): 1.6261762
• Log P: 1.6261762
• 摩尔折射率: 94.105 cm^3
• 极化性: 35.35112 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.73
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4