6-methoxy-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 849272
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C1(C(=O)N(CCCc2cn(nc2)C)C)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C19H24N4O3/c1-22(8-4-5-13-11-20-23(2)12-13)19(25)16-10-18(24)21-17-7-6-14(26-3)9-15(16)17/h6-7,9,11-12,16H,4-5,8,10H2,1-3H3,(H,21,24)
• InChIKey: VSZFVIIETBQMSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.224323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1075608
• LogD (pH = 7.4): 1.1076633
• Log P: 1.1076647
• 摩尔折射率: 111.3766 cm^3
• 极化性: 37.432438 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.26
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6