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

• ChemBase编号: 381460
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: C1(=O)c2c(N(C(=O)CN1CCCn1cncc1)C)cccc2
• Canonical SMILES: O=C1CN(CCCn2cncc2)C(=O)c2c(N1C)cccc2
• InChI: InChI=1S/C16H18N4O2/c1-18-14-6-3-2-5-13(14)16(22)20(11-15(18)21)9-4-8-19-10-7-17-12-19/h2-3,5-7,10,12H,4,8-9,11H2,1H3
• InChIKey: LYMFMEAZCBCGAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-imidazol-1-yl)propyl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 4-[3-(imidazol-1-yl)propyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione
• 别名: 4-[3-(1H-imidazol-1-yl)propyl]-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): -0.4916057
• LogD (pH = 7.4): -0.02743484
• Log P: 0.041230354
• 摩尔折射率: 83.1555 cm^3
• 极化性: 31.102158 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: -0.61
• LOG S: -2.17
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4