1-methyl-4-(4-phenoxybutyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 664067
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: C1(=O)c2c(N(C(=O)CN1CCCCOc1ccccc1)C)cccc2
• Canonical SMILES: O=C1CN(CCCCOc2ccccc2)C(=O)c2c(N1C)cccc2
• InChI: InChI=1S/C20H22N2O3/c1-21-18-12-6-5-11-17(18)20(24)22(15-19(21)23)13-7-8-14-25-16-9-3-2-4-10-16/h2-6,9-12H,7-8,13-15H2,1H3
• InChIKey: XFQLMDCDJHOGGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2957156
• LogD (pH = 7.4): 2.2957158
• Log P: 2.2957158
• 摩尔折射率: 96.4118 cm^3
• 极化性: 36.789692 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.32
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6