N-[1-(methoxymethyl)cyclopentyl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 410667
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(C(=O)NC2(COC)CCCC2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1cc(=O)[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C18H22N2O3/c1-12-5-6-15-13(9-12)14(10-16(21)19-15)17(22)20-18(11-23-2)7-3-4-8-18/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: HOOHFEDRGCKJMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(methoxymethyl)cyclopentyl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[1-(methoxymethyl)cyclopentyl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[1-(methoxymethyl)cyclopentyl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6153965
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2498786
• LogD (pH = 7.4): 2.2498791
• Log P: 2.2498794
• 摩尔折射率: 90.3848 cm^3
• 极化性: 33.816902 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.93
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 4