4-(2-methoxyacetyl)-N-(2-methylquinolin-8-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 320756
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(N1CCN(C(=O)COC)CCC1)Nc1c2nc(ccc2ccc1)C
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)Nc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C19H24N4O3/c1-14-7-8-15-5-3-6-16(18(15)20-14)21-19(25)23-10-4-9-22(11-12-23)17(24)13-26-2/h3,5-8H,4,9-13H2,1-2H3,(H,21,25)
• InChIKey: OYGGJHHRQMCNQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyacetyl)-N-(2-methylquinolin-8-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-(2-methoxyacetyl)-N-(2-methylquinolin-8-yl)-1,4-diazepane-1-carboxamide
• 别名: 4-(methoxyacetyl)-N-(2-methylquinolin-8-yl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.765258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55989146
• LogD (pH = 7.4): 0.57344586
• Log P: 0.5736397
• 摩尔折射率: 99.544 cm^3
• 极化性: 38.785 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.42
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3