5-(1-{2-[(2,4,6-trimethylphenyl)carbamoyl]ethyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 468602
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: s1c(ccc1C(=O)N)C1N(CCC(=O)Nc2c(cc(cc2C)C)C)CCC1
• Canonical SMILES: O=C(Nc1c(C)cc(cc1C)C)CCN1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C21H27N3O2S/c1-13-11-14(2)20(15(3)12-13)23-19(25)8-10-24-9-4-5-16(24)17-6-7-18(27-17)21(22)26/h6-7,11-12,16H,4-5,8-10H2,1-3H3,(H2,22,26)(H,23,25)
• InChIKey: DKWALNDDFRJNMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{2-[(2,4,6-trimethylphenyl)carbamoyl]ethyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-{2-[(2,4,6-trimethylphenyl)carbamoyl]ethyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: 5-{1-[3-(mesitylamino)-3-oxopropyl]pyrrolidin-2-yl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.474677
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1875356
• LogD (pH = 7.4): 2.9541237
• Log P: 3.9657304
• 摩尔折射率: 111.7492 cm^3
• 极化性: 41.605072 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.91
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6