N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 702391
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: n1(c2c(CNC(=O)C3c4c(NC(=O)C3)ccc(c4)OC)cccn2)cncc1
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C20H19N5O3/c1-28-14-4-5-17-15(9-14)16(10-18(26)24-17)20(27)23-11-13-3-2-6-22-19(13)25-8-7-21-12-25/h2-9,12,16H,10-11H2,1H3,(H,23,27)(H,24,26)
• InChIKey: PDVVOLOCVSSAND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.131476
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4118277
• LogD (pH = 7.4): 0.8389779
• Log P: 0.8628483
• 摩尔折射率: 114.3255 cm^3
• 极化性: 38.860313 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.26
• LOG S: -3.04
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5