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

• ChemBase编号: 754347
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1c(c(ccn1)OC)OC
• Canonical SMILES: COc1c(nccc1OC)CN1CC(=O)N(c2c(C1=O)cccc2)C
• InChI: InChI=1S/C18H19N3O4/c1-20-14-7-5-4-6-12(14)18(23)21(11-16(20)22)10-13-17(25-3)15(24-2)8-9-19-13/h4-9H,10-11H2,1-3H3
• InChIKey: STFJNXPYHCCASD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.12966281
• LogD (pH = 7.4): 0.34364665
• Log P: 0.34727374
• 摩尔折射率: 91.2095 cm^3
• 极化性: 34.76276 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.17
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 4