5-acetyl-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}thiophene-3-carboxamide

• ChemBase编号: 824970
• 分子式: C18H20N2O2S
• 平均质量: 328.4286
• 单一同位素质量: 328.12454889
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C18H20N2O2S/c1-13(21)17-10-15(12-23-17)18(22)19-11-14-5-4-6-16(9-14)20-7-2-3-8-20/h4-6,9-10,12H,2-3,7-8,11H2,1H3,(H,19,22)
• InChIKey: TUCCRYXETMDLGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}thiophene-3-carboxamide
• 别名: 5-acetyl-N-(3-pyrrolidin-1-ylbenzyl)thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.130389
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6630018
• LogD (pH = 7.4): 2.7550952
• Log P: 2.7564056
• 摩尔折射率: 93.908 cm^3
• 极化性: 34.7916 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.76
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5