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

• ChemBase编号: 442710
• 分子式: C16H15N3O2
• 平均质量: 281.3092
• 单一同位素质量: 281.11642674
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1cnccc1
• Canonical SMILES: CN1C(=O)CN(C(=O)c2c1cccc2)Cc1cccnc1
• InChI: InChI=1S/C16H15N3O2/c1-18-14-7-3-2-6-13(14)16(21)19(11-15(18)20)10-12-5-4-8-17-9-12/h2-9H,10-11H2,1H3
• InChIKey: SPAXKOQRNJGASQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 1-methyl-4-(pyridin-3-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione
• 别名: 1-methyl-4-(pyridin-3-ylmethyl)-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): 0.5088957
• LogD (pH = 7.4): 0.58013517
• Log P: 0.5811444
• 摩尔折射率: 78.8053 cm^3
• 极化性: 29.69044 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: -0.33
• LOG S: -0.98
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2