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

• ChemBase编号: 727181
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1n(c2c(c1CNC(=O)C1c3c(NC(=O)C1)ccc(c3)OC)cc(cc2)C)C
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C21H22N4O3/c1-12-4-7-19-16(8-12)18(24-25(19)2)11-22-21(27)15-10-20(26)23-17-6-5-13(28-3)9-14(15)17/h4-9,15H,10-11H2,1-3H3,(H,22,27)(H,23,26)
• InChIKey: SEHRPQPVYKGFNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.611153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7645234
• LogD (pH = 7.4): 1.7645296
• Log P: 1.76453
• 摩尔折射率: 117.9706 cm^3
• 极化性: 41.150177 Å^3
• 极化表面积: 85.25 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: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.37
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4