5-(1-{3-[(2-ethylphenyl)carbamoyl]propanoyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 502905
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: N1(C(c2sc(C(=O)N)cc2)CCC1)C(=O)CCC(=O)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)CCC(=O)N1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C21H25N3O3S/c1-2-14-6-3-4-7-15(14)23-19(25)11-12-20(26)24-13-5-8-16(24)17-9-10-18(28-17)21(22)27/h3-4,6-7,9-10,16H,2,5,8,11-13H2,1H3,(H2,22,27)(H,23,25)
• InChIKey: RHLPJAWGLYGNOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{3-[(2-ethylphenyl)carbamoyl]propanoyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-{3-[(2-ethylphenyl)carbamoyl]propanoyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: 5-(1-{4-[(2-ethylphenyl)amino]-4-oxobutanoyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.42345
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7202172
• LogD (pH = 7.4): 2.7202175
• Log P: 2.7202172
• 摩尔折射率: 110.6483 cm^3
• 极化性: 41.467373 Å^3
• 极化表面积: 92.5 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: 2
• Log P: 1.26
• LOG S: -3.19
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 7