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

• ChemBase编号: 591960
• 分子式: C16H14F3NO2S
• 平均质量: 341.3480696
• 单一同位素质量: 341.06973435
• SMILES: c1(c(c(ccc1F)F)F)CNC(=O)c1sc(cc1)C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1c(F)ccc(c1F)F
• InChI: InChI=1S/C16H14F3NO2S/c17-10-3-4-11(18)15(19)9(10)8-20-16(21)14-6-5-13(23-14)12-2-1-7-22-12/h3-6,12H,1-2,7-8H2,(H,20,21)
• InChIKey: LBBZPBUTTILVTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.649197
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5868032
• LogD (pH = 7.4): 3.586803
• Log P: 3.5868032
• 摩尔折射率: 80.7472 cm^3
• 极化性: 29.852839 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: 2.92
• LOG S: -4.18
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4