N-[(2-chloro-6-fluorophenyl)methyl]-3-methoxy-5-methylthiophene-2-carboxamide

• ChemBase编号: 859986
• 分子式: C14H13ClFNO2S
• 平均质量: 313.7749232
• 单一同位素质量: 313.03395556
• SMILES: c1(c(cc(s1)C)OC)C(=O)NCc1c(F)cccc1Cl
• Canonical SMILES: COc1cc(sc1C(=O)NCc1c(F)cccc1Cl)C
• InChI: InChI=1S/C14H13ClFNO2S/c1-8-6-12(19-2)13(20-8)14(18)17-7-9-10(15)4-3-5-11(9)16/h3-6H,7H2,1-2H3,(H,17,18)
• InChIKey: XEINWNFLKULCJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-3-methoxy-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-3-methoxy-5-methylthiophene-2-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-3-methoxy-5-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.067356
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9198527
• LogD (pH = 7.4): 3.919852
• Log P: 3.9198527
• 摩尔折射率: 78.0763 cm^3
• 极化性: 29.197618 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.28
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4