N-[3-(cyclohexyloxy)propyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 615445
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)NCCCOC1CCCCC1
• Canonical SMILES: O=C(c1cc(=O)n(c2c1cccc2)C)NCCCOC1CCCCC1
• InChI: InChI=1S/C20H26N2O3/c1-22-18-11-6-5-10-16(18)17(14-19(22)23)20(24)21-12-7-13-25-15-8-3-2-4-9-15/h5-6,10-11,14-15H,2-4,7-9,12-13H2,1H3,(H,21,24)
• InChIKey: DFLHZMRAIRLEOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexyloxy)propyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[3-(cyclohexyloxy)propyl]-1-methyl-2-oxoquinoline-4-carboxamide
• 别名: N-[3-(cyclohexyloxy)propyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.461901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1812835
• LogD (pH = 7.4): 2.1812837
• Log P: 2.1812837
• 摩尔折射率: 98.0363 cm^3
• 极化性: 37.57257 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: 2.65
• LOG S: -3.96
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6