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

• ChemBase编号: 839743
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C22H24N4O3/c1-13(2)26-19-7-5-4-6-18(19)24-20(26)12-23-22(28)16-11-21(27)25-17-9-8-14(29-3)10-15(16)17/h4-10,13,16H,11-12H2,1-3H3,(H,23,28)(H,25,27)
• InChIKey: WNJNGBVPANZOBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-oxo-N-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[(1-isopropyl-1,3-benzodiazol-2-yl)methyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[(1-isopropyl-1H-benzimidazol-2-yl)methyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.1976185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9944161
• LogD (pH = 7.4): 2.078192
• Log P: 2.0793824
• 摩尔折射率: 110.5221 cm^3
• 极化性: 43.075314 Å^3
• 极化表面积: 85.25 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: 4
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.21
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5