2-(5-acetylthiophen-3-yl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}acetamide

• ChemBase编号: 586980
• 分子式: C21H25NO3S
• 平均质量: 371.4931
• 单一同位素质量: 371.15551467
• SMILES: c1(scc(c1)CC(=O)NCC1(c2ccc(cc2)OC)CCCC1)C(=O)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H25NO3S/c1-15(23)19-11-16(13-26-19)12-20(24)22-14-21(9-3-4-10-21)17-5-7-18(25-2)8-6-17/h5-8,11,13H,3-4,9-10,12,14H2,1-2H3,(H,22,24)
• InChIKey: YGNTWKMSIFVSDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.759889
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5221045
• LogD (pH = 7.4): 3.5221045
• Log P: 3.5221045
• 摩尔折射率: 103.4775 cm^3
• 极化性: 40.0525 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.53
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 7