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

• ChemBase编号: 691769
• 分子式: C24H27NO3
• 平均质量: 377.47608
• 单一同位素质量: 377.19909373
• SMILES: C(=O)(c1c(OC)cccc1)N(Cc1ccc(cc1)OCC#CC)C1CCCC1
• Canonical SMILES: CC#CCOc1ccc(cc1)CN(C(=O)c1ccccc1OC)C1CCCC1
• InChI: InChI=1S/C24H27NO3/c1-3-4-17-28-21-15-13-19(14-16-21)18-25(20-9-5-6-10-20)24(26)22-11-7-8-12-23(22)27-2/h7-8,11-16,20H,5-6,9-10,17-18H2,1-2H3
• InChIKey: PYSUCYYLGOFGTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0995836
• LogD (pH = 7.4): 5.0995836
• Log P: 5.0995836
• 摩尔折射率: 111.963 cm^3
• 极化性: 42.5374 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.53
• LOG S: -5.39
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7