2-(5-acetylthiophen-3-yl)-N-cyclopentyl-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 606215
• 分子式: C21H25NO3S
• 平均质量: 371.4931
• 单一同位素质量: 371.15551467
• SMILES: C(=O)(N(Cc1c(OC)cccc1)C1CCCC1)Cc1cc(sc1)C(=O)C
• Canonical SMILES: COc1ccccc1CN(C(=O)Cc1csc(c1)C(=O)C)C1CCCC1
• InChI: InChI=1S/C21H25NO3S/c1-15(23)20-11-16(14-26-20)12-21(24)22(18-8-4-5-9-18)13-17-7-3-6-10-19(17)25-2/h3,6-7,10-11,14,18H,4-5,8-9,12-13H2,1-2H3
• InChIKey: BJIXCDMJJUCSFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6434362
• LogD (pH = 7.4): 3.6434362
• Log P: 3.6434362
• 摩尔折射率: 103.7629 cm^3
• 极化性: 40.051647 Å^3
• 极化表面积: 46.61 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: 0
• Log P: 3.22
• LOG S: -4.66
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7