N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase编号: 629029
• 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)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)C1CCC(=O)NC(=O)N1)C
• InChI: InChI=1S/C18H20N4O4/c1-22(17(24)13-6-8-15(23)21-18(25)20-13)10-11-5-7-14(26-2)16-12(11)4-3-9-19-16/h3-5,7,9,13H,6,8,10H2,1-2H3,(H2,20,21,23,25)
• InChIKey: PDCCCSTWSLBASD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.458218
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12982327
• LogD (pH = 7.4): 0.13021606
• Log P: 0.1302591
• 摩尔折射率: 92.9431 cm^3
• 极化性: 37.107697 Å^3
• 极化表面积: 100.63 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: 5
• 质子供体: 2
• Log P: -0.09
• LOG S: -3.03
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 4