5-(methoxymethyl)-N-[(2,3,6-trifluorophenyl)methyl]thiophene-2-carboxamide

• ChemBase编号: 858622
• 分子式: C14H12F3NO2S
• 平均质量: 315.3107896
• 单一同位素质量: 315.05408429
• SMILES: c1(c(c(ccc1F)F)F)CNC(=O)c1sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)NCc1c(F)ccc(c1F)F
• InChI: InChI=1S/C14H12F3NO2S/c1-20-7-8-2-5-12(21-8)14(19)18-6-9-10(15)3-4-11(16)13(9)17/h2-5H,6-7H2,1H3,(H,18,19)
• InChIKey: BROYJZWXYULQIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[(2,3,6-trifluorophenyl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-[(2,3,6-trifluorophenyl)methyl]thiophene-2-carboxamide
• 别名: 5-(methoxymethyl)-N-(2,3,6-trifluorobenzyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.666292
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1212387
• LogD (pH = 7.4): 3.1212385
• Log P: 3.1212387
• 摩尔折射率: 73.536 cm^3
• 极化性: 26.932304 Å^3
• 极化表面积: 38.33 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: 2.7
• LOG S: -3.81
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5