N-{2-[(6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase编号: 825031
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c12C(C(=O)NCCNC(=O)c3cnccc3)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C19H20N4O4/c1-27-13-4-5-16-14(9-13)15(10-17(24)23-16)19(26)22-8-7-21-18(25)12-3-2-6-20-11-12/h2-6,9,11,15H,7-8,10H2,1H3,(H,21,25)(H,22,26)(H,23,24)
• InChIKey: CAOBQTNZWXUWLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-4-yl)formamido]ethyl}pyridine-3-carboxamide
• 别名: 6-methoxy-2-oxo-N-{2-[(3-pyridinylcarbonyl)amino]ethyl}-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.652261
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.34831104
• LogD (pH = 7.4): -0.34327453
• Log P: -0.34320965
• 摩尔折射率: 99.5151 cm^3
• 极化性: 37.151455 Å^3
• 极化表面积: 109.42 Å^2
• 可自由旋转的化学键: 6
• 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: -2.99
• 极化表面积: 109.42 Å^2
• 可自由旋转的化学键: 6