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

• ChemBase编号: 595695
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1c2c([nH]c1CNC(=O)C1c3c(NC(=O)C1)ccc(c3)OC)ccc(c2C)C
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C21H22N4O3/c1-11-4-6-17-20(12(11)2)25-18(23-17)10-22-21(27)15-9-19(26)24-16-7-5-13(28-3)8-14(15)16/h4-8,15H,9-10H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)
• InChIKey: JHIZUKHVGQZPCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 41.157677 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.206647
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.663546
• LogD (pH = 7.4): 2.0987823
• Log P: 2.1091661
• 摩尔折射率: 106.5404 cm^3

Provided by Chembridge

• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3
• Log P: 2.02
• LOG S: -3.68