N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-N-cyclopentylquinoline-2-carboxamide

• ChemBase编号: 358898
• 分子式: C26H26N2O2
• 平均质量: 398.49684
• 单一同位素质量: 398.19942808
• SMILES: C(=O)(N(Cc1ccc(cc1)OCC#CC)C1CCCC1)c1nc2c(cc1)cccc2
• Canonical SMILES: CC#CCOc1ccc(cc1)CN(C(=O)c1ccc2c(n1)cccc2)C1CCCC1
• InChI: InChI=1S/C26H26N2O2/c1-2-3-18-30-23-15-12-20(13-16-23)19-28(22-9-5-6-10-22)26(29)25-17-14-21-8-4-7-11-24(21)27-25/h4,7-8,11-17,22H,5-6,9-10,18-19H2,1H3
• InChIKey: ACVGUDAQJMCOTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-N-cyclopentylquinoline-2-carboxamide
• IUPAC传统名: N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-N-cyclopentylquinoline-2-carboxamide
• 别名: N-[4-(2-butyn-1-yloxy)benzyl]-N-cyclopentyl-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.800756
• LogD (pH = 7.4): 5.80076
• Log P: 5.8007603
• 摩尔折射率: 119.0491 cm^3
• 极化性: 46.68061 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 5.59
• LOG S: -5.87
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7