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

• ChemBase编号: 784563
• 分子式: C17H20FNO2S
• 平均质量: 321.4096032
• 单一同位素质量: 321.11987811
• SMILES: C(=O)(c1sc(cc1)C)N(Cc1ccc(F)cc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1ccc(s1)C)Cc1ccc(cc1)F)CO
• InChI: InChI=1S/C17H20FNO2S/c1-3-15(11-20)19(10-13-5-7-14(18)8-6-13)17(21)16-9-4-12(2)22-16/h4-9,15,20H,3,10-11H2,1-2H3
• InChIKey: RJFZHOMXJHEYKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(1-hydroxybutan-2-yl)-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(1-hydroxybutan-2-yl)-5-methylthiophene-2-carboxamide
• 别名: N-(4-fluorobenzyl)-N-[1-(hydroxymethyl)propyl]-5-methylthiophene-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): 3.9461508
• LogD (pH = 7.4): 3.9461508
• Log P: 3.9461508
• 摩尔折射率: 86.9401 cm^3
• 极化性: 32.698162 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.61
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6