(2E)-N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-N-cyclopentyl-3-(4-methoxyphenyl)prop-2-enamide

• ChemBase编号: 668685
• 分子式: C26H29NO3
• 平均质量: 403.51336
• 单一同位素质量: 403.21474379
• SMILES: N(C(=O)/C=C/c1ccc(cc1)OC)(Cc1ccc(cc1)OCC#CC)C1CCCC1
• Canonical SMILES: CC#CCOc1ccc(cc1)CN(C(=O)/C=C/c1ccc(cc1)OC)C1CCCC1
• InChI: InChI=1S/C26H29NO3/c1-3-4-19-30-25-16-11-22(12-17-25)20-27(23-7-5-6-8-23)26(28)18-13-21-9-14-24(29-2)15-10-21/h9-18,23H,5-8,19-20H2,1-2H3/b18-13+
• InChIKey: BOSSGQBJPPLLAV-QGOAFFKASA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-N-cyclopentyl-3-(4-methoxyphenyl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-N-cyclopentyl-3-(4-methoxyphenyl)prop-2-enamide
• 别名: (2E)-N-[4-(2-butyn-1-yloxy)benzyl]-N-cyclopentyl-3-(4-methoxyphenyl)acrylamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.6048403
• LogD (pH = 7.4): 5.604841
• Log P: 5.604841
• 摩尔折射率: 121.7087 cm^3
• 极化性: 46.278233 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.9
• LOG S: -6.05
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8