5-(1-butanoylpyrrolidin-2-yl)-N-ethyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 742725
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: c1(sc(C2N(C(=O)CCC)CCC2)cc1)C(=O)N(Cc1cnccc1)CC
• Canonical SMILES: CCCC(=O)N1CCCC1c1ccc(s1)C(=O)N(Cc1cccnc1)CC
• InChI: InChI=1S/C21H27N3O2S/c1-3-7-20(25)24-13-6-9-17(24)18-10-11-19(27-18)21(26)23(4-2)15-16-8-5-12-22-14-16/h5,8,10-12,14,17H,3-4,6-7,9,13,15H2,1-2H3
• InChIKey: DNOPSOGENAURAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-butanoylpyrrolidin-2-yl)-N-ethyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-butanoylpyrrolidin-2-yl)-N-ethyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
• 别名: 5-(1-butyryl-2-pyrrolidinyl)-N-ethyl-N-(3-pyridinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8868642
• LogD (pH = 7.4): 2.9581184
• Log P: 2.959128
• 摩尔折射率: 108.0611 cm^3
• 极化性: 41.26471 Å^3
• 极化表面积: 53.51 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: 1.5
• LOG S: -1.99
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7