N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase编号: 658176
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C18H20N4O4/c1-11-5-6-12-3-2-4-14(16(12)20-11)26-10-9-19-17(24)13-7-8-15(23)22-18(25)21-13/h2-6,13H,7-10H2,1H3,(H,19,24)(H2,21,22,23,25)
• InChIKey: NAQKKPYYIQNVSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC传统名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2,7-dioxo-1,3-diazepane-4-carboxamide
• 别名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2,7-dioxo-1,3-diazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.440871
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.111298524
• LogD (pH = 7.4): 0.11511253
• Log P: 0.11520095
• 摩尔折射率: 92.1143 cm^3
• 极化性: 37.034576 Å^3
• 极化表面积: 109.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.24
• LOG S: -3.31
• 极化表面积: 109.42 Å^2
• 可自由旋转的化学键: 5