N-cyclopentyl-N'-[(4-methylphenyl)(thiophen-2-yl)methyl]butanediamide

• ChemBase编号: 383928
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: c1(C(NC(=O)CCC(=O)NC2CCCC2)c2ccc(cc2)C)sccc1
• Canonical SMILES: O=C(NC(c1cccs1)c1ccc(cc1)C)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C21H26N2O2S/c1-15-8-10-16(11-9-15)21(18-7-4-14-26-18)23-20(25)13-12-19(24)22-17-5-2-3-6-17/h4,7-11,14,17,21H,2-3,5-6,12-13H2,1H3,(H,22,24)(H,23,25)
• InChIKey: XSMHTEIBIYCQJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-[(4-methylphenyl)(thiophen-2-yl)methyl]butanediamide
• IUPAC传统名: N-cyclopentyl-N'-[(4-methylphenyl)(thiophen-2-yl)methyl]succinamide
• 别名: N-cyclopentyl-N'-[(4-methylphenyl)(2-thienyl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 13.130168
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.724702
• LogD (pH = 7.4): 3.7247012
• Log P: 3.724702
• 摩尔折射率: 104.2145 cm^3
• 极化性: 40.435333 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 3.43
• LOG S: -4.83
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7