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

• ChemBase编号: 380502
• 分子式: C18H15ClN2O4
• 平均质量: 358.7757
• 单一同位素质量: 358.07203465
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: O=C1CN(Cc2cc3OCOc3cc2Cl)C(=O)c2c(N1C)cccc2
• InChI: InChI=1S/C18H15ClN2O4/c1-20-14-5-3-2-4-12(14)18(23)21(9-17(20)22)8-11-6-15-16(7-13(11)19)25-10-24-15/h2-7H,8-10H2,1H3
• InChIKey: PNZXPGYPPRCWIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione
• 别名: 4-[(6-chloro-1,3-benzodioxol-5-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.026095
• LogD (pH = 7.4): 2.026095
• Log P: 2.026095
• 摩尔折射率: 91.5339 cm^3
• 极化性: 34.991787 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.32
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2