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

• ChemBase编号: 858351
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1n(C2CC2)ccn1
• Canonical SMILES: O=C1CN(Cc2nccn2C2CC2)C(=O)c2c(N1C)cccc2
• InChI: InChI=1S/C17H18N4O2/c1-19-14-5-3-2-4-13(14)17(23)20(11-16(19)22)10-15-18-8-9-21(15)12-6-7-12/h2-5,8-9,12H,6-7,10-11H2,1H3
• InChIKey: WRYWUXRZLQJLQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 4-[(1-cyclopropylimidazol-2-yl)methyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione
• 别名: 4-[(1-cyclopropyl-1H-imidazol-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.07441885
• LogD (pH = 7.4): 0.4272244
• Log P: 0.44275385
• 摩尔折射率: 85.3519 cm^3
• 极化性: 32.13675 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.25
• LOG S: -2.56
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3