3-methyl-N-[6-methyl-4-(1-methyl-1H-pyrazol-4-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]benzamide

• ChemBase编号: 586737
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(C2c3c(NC(=O)C2)cc(NC(=O)c2cc(ccc2)C)c(c3)C)cn(nc1)C
• Canonical SMILES: O=C1Nc2cc(NC(=O)c3cccc(c3)C)c(cc2C(C1)c1cnn(c1)C)C
• InChI: InChI=1S/C22H22N4O2/c1-13-5-4-6-15(7-13)22(28)25-19-10-20-18(8-14(19)2)17(9-21(27)24-20)16-11-23-26(3)12-16/h4-8,10-12,17H,9H2,1-3H3,(H,24,27)(H,25,28)
• InChIKey: UIJLXDXCGRCPOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[6-methyl-4-(1-methyl-1H-pyrazol-4-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]benzamide
• IUPAC传统名: 3-methyl-N-[6-methyl-4-(1-methylpyrazol-4-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]benzamide
• 别名: 3-methyl-N-[6-methyl-4-(1-methyl-1H-pyrazol-4-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.611499
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.483939
• LogD (pH = 7.4): 3.484028
• Log P: 3.4840295
• 摩尔折射率: 123.3488 cm^3
• 极化性: 40.61327 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.29
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3