3-cyclopentaneamido-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)benzamide

• ChemBase编号: 590161
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: C(=O)(N(Cc1sccc1)CCOC)c1cc(NC(=O)C2CCCC2)ccc1
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)NC(=O)C1CCCC1)Cc1cccs1
• InChI: InChI=1S/C21H26N2O3S/c1-26-12-11-23(15-19-10-5-13-27-19)21(25)17-8-4-9-18(14-17)22-20(24)16-6-2-3-7-16/h4-5,8-10,13-14,16H,2-3,6-7,11-12,15H2,1H3,(H,22,24)
• InChIKey: MRKBOBDUMXXHER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentaneamido-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)benzamide
• IUPAC传统名: 3-cyclopentaneamido-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)benzamide
• 别名: 3-[(cyclopentylcarbonyl)amino]-N-(2-methoxyethyl)-N-(2-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.671699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7682612
• LogD (pH = 7.4): 3.768261
• Log P: 3.7682612
• 摩尔折射率: 108.94 cm^3
• 极化性: 40.991005 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.06
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8