8-methoxy-2-oxo-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 396784
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c12NC(=O)CC(c1cccc2OC)C(=O)NCc1ccncc1
• Canonical SMILES: COc1cccc2c1NC(=O)CC2C(=O)NCc1ccncc1
• InChI: InChI=1S/C17H17N3O3/c1-23-14-4-2-3-12-13(9-15(21)20-16(12)14)17(22)19-10-11-5-7-18-8-6-11/h2-8,13H,9-10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: NDLDWRPKIKLUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-oxo-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 8-methoxy-2-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 8-methoxy-2-oxo-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.208422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39553908
• LogD (pH = 7.4): 0.5035988
• Log P: 0.50522625
• 摩尔折射率: 86.0636 cm^3
• 极化性: 32.43358 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: -0.13
• LOG S: -1.37
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 4