5-ethyl-N-[(4-fluorophenyl)methyl]-N-(1-hydroxybutan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 392884
• 分子式: C18H22FNO2S
• 平均质量: 335.4361832
• 单一同位素质量: 335.13552817
• SMILES: C(=O)(c1sc(cc1)CC)N(Cc1ccc(F)cc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1ccc(s1)CC)Cc1ccc(cc1)F)CO
• InChI: InChI=1S/C18H22FNO2S/c1-3-15(12-21)20(11-13-5-7-14(19)8-6-13)18(22)17-10-9-16(4-2)23-17/h5-10,15,21H,3-4,11-12H2,1-2H3
• InChIKey: LTQDPGZNEOUFIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(4-fluorophenyl)methyl]-N-(1-hydroxybutan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-ethyl-N-[(4-fluorophenyl)methyl]-N-(1-hydroxybutan-2-yl)thiophene-2-carboxamide
• 别名: 5-ethyl-N-(4-fluorobenzyl)-N-[1-(hydroxymethyl)propyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093717
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3907194
• LogD (pH = 7.4): 4.3907194
• Log P: 4.3907194
• 摩尔折射率: 91.4641 cm^3
• 极化性: 34.531696 Å^3
• 极化表面积: 40.54 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: 1
• Log P: 4.12
• LOG S: -5.17
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7