N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}quinoline-2-carboxamide

• ChemBase编号: 329242
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: C(=O)(N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1)c1nc2c(cc1)cccc2
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(C(=O)c1ccc2c(n1)cccc2)C1CCCC1
• InChI: InChI=1S/C26H30N2O3/c1-18(2)31-25-16-19(12-15-24(25)30-3)17-28(21-9-5-6-10-21)26(29)23-14-13-20-8-4-7-11-22(20)27-23/h4,7-8,11-16,18,21H,5-6,9-10,17H2,1-3H3
• InChIKey: JKPYLWQIEPNAHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}quinoline-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(3-isopropoxy-4-methoxyphenyl)methyl]quinoline-2-carboxamide
• 别名: N-cyclopentyl-N-(3-isopropoxy-4-methoxybenzyl)-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.3519545
• LogD (pH = 7.4): 5.3519588
• Log P: 5.3519588
• 摩尔折射率: 121.5987 cm^3
• 极化性: 48.4345 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.04
• LOG S: -5.82
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5