6-methoxy-2-oxo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 482417
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: n1c(n[nH]c1CNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C20H19N5O3/c1-28-13-7-8-16-14(9-13)15(10-18(26)22-16)20(27)21-11-17-23-19(25-24-17)12-5-3-2-4-6-12/h2-9,15H,10-11H2,1H3,(H,21,27)(H,22,26)(H,23,24,25)
• InChIKey: JPOHVHPSNAOXTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-oxo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-2-oxo-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-2-oxo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.051209
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9824373
• LogD (pH = 7.4): 1.8988329
• Log P: 1.9836301
• 摩尔折射率: 115.8201 cm^3
• 极化性: 39.52807 Å^3
• 极化表面积: 109.0 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: 3
• Log P: 1.35
• LOG S: -3.1
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 5