1-methyl-N-[1-(3-methylphenyl)cyclopropyl]-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 472595
• 分子式: C21H20N2O2
• 平均质量: 332.3957
• 单一同位素质量: 332.15247789
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)NC1(CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C1(CC1)NC(=O)c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C21H20N2O2/c1-14-6-5-8-16(12-14)21(10-11-21)22-19(24)17-13-15-7-3-4-9-18(15)23(2)20(17)25/h3-9,12-13H,10-11H2,1-2H3,(H,22,24)
• InChIKey: QERGMWYOWAOPSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-(3-methylphenyl)cyclopropyl]-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-N-[1-(3-methylphenyl)cyclopropyl]-2-oxoquinoline-3-carboxamide
• 别名: 1-methyl-N-[1-(3-methylphenyl)cyclopropyl]-2-oxo-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.248232
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0924127
• LogD (pH = 7.4): 3.0924122
• Log P: 3.0924127
• 摩尔折射率: 97.9429 cm^3
• 极化性: 37.19455 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.07
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 3