N-(6-methoxyquinolin-8-yl)-4-methyl-1,4-diazepane-1-carboxamide

• ChemBase编号: 590916
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C(=O)(Nc1c2c(cc(c1)OC)cccn2)N1CCN(CCC1)C
• Canonical SMILES: COc1cc(NC(=O)N2CCCN(CC2)C)c2c(c1)cccn2
• InChI: InChI=1S/C17H22N4O2/c1-20-7-4-8-21(10-9-20)17(22)19-15-12-14(23-2)11-13-5-3-6-18-16(13)15/h3,5-6,11-12H,4,7-10H2,1-2H3,(H,19,22)
• InChIKey: DBFBBEAMBJMCCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxyquinolin-8-yl)-4-methyl-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(6-methoxyquinolin-8-yl)-4-methyl-1,4-diazepane-1-carboxamide
• 别名: N-(6-methoxyquinolin-8-yl)-4-methyl-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.557987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.199847
• LogD (pH = 7.4): 0.5630365
• Log P: 1.2318255
• 摩尔折射率: 90.6911 cm^3
• 极化性: 35.483395 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 2.78
• LOG S: -3.87
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2