6-methoxy-N-methyl-2-oxo-N-(quinoxalin-2-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 554271
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: C1(C(=O)N(Cc2nc3c(nc2)cccc3)C)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C21H20N4O3/c1-25(12-13-11-22-18-5-3-4-6-19(18)23-13)21(27)16-10-20(26)24-17-8-7-14(28-2)9-15(16)17/h3-9,11,16H,10,12H2,1-2H3,(H,24,26)
• InChIKey: AGTVKUQBEMYWBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-methyl-2-oxo-N-(quinoxalin-2-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-N-methyl-2-oxo-N-(quinoxalin-2-ylmethyl)-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-N-methyl-2-oxo-N-(2-quinoxalinylmethyl)-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.224321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3538506
• LogD (pH = 7.4): 1.3538787
• Log P: 1.3538792
• 摩尔折射率: 103.9874 cm^3
• 极化性: 40.883144 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.66
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4