N-[3-(cyclopentyloxy)propyl]-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 587552
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NCCCOC1CCCC1
• Canonical SMILES: O=C(c1cn(C)c2c(c1=O)cccc2)NCCCOC1CCCC1
• InChI: InChI=1S/C19H24N2O3/c1-21-13-16(18(22)15-9-4-5-10-17(15)21)19(23)20-11-6-12-24-14-7-2-3-8-14/h4-5,9-10,13-14H,2-3,6-8,11-12H2,1H3,(H,20,23)
• InChIKey: TUGKQHJLQQLHJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclopentyloxy)propyl]-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[3-(cyclopentyloxy)propyl]-1-methyl-4-oxoquinoline-3-carboxamide
• 别名: N-[3-(cyclopentyloxy)propyl]-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.280804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1575208
• LogD (pH = 7.4): 2.1575248
• Log P: 2.157525
• 摩尔折射率: 94.3688 cm^3
• 极化性: 35.65823 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.96
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6