7-[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione

• ChemBase编号: 763329
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(C(=O)C2NC(=O)NC(=O)CC2)CC1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H21N5O4/c24-15-6-5-13(19-17(26)21-15)16(25)22-9-7-11(8-10-22)23-14-4-2-1-3-12(14)20-18(23)27/h1-4,11,13H,5-10H2,(H,20,27)(H2,19,21,24,26)
• InChIKey: OAJVNHDXUVBRQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione
• IUPAC传统名: 7-[4-(2-oxo-3H-1,3-benzodiazol-1-yl)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione
• 别名: 7-{[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]carbonyl}-1,3-diazepane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.40266
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.56715256
• LogD (pH = 7.4): -0.56719464
• Log P: -0.567152
• 摩尔折射率: 96.5197 cm^3
• 极化性: 36.29898 Å^3
• 极化表面积: 110.85 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: 3
• Log P: 0.06
• LOG S: -3.27
• 极化表面积: 116.3 Å^2
• 可自由旋转的化学键: 2