N-[(3,4-difluorophenyl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 634415
• 分子式: C16H15F2NO2S
• 平均质量: 323.3576064
• 单一同位素质量: 323.07915617
• SMILES: s1c(C(=O)NCc2cc(c(cc2)F)F)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H15F2NO2S/c17-11-4-3-10(8-12(11)18)9-19-16(20)15-6-5-14(22-15)13-2-1-7-21-13/h3-6,8,13H,1-2,7,9H2,(H,19,20)
• InChIKey: BESOHEFKJMUDTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-(3,4-difluorobenzyl)-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.835603
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4441013
• LogD (pH = 7.4): 3.444101
• Log P: 3.4441013
• 摩尔折射率: 80.5308 cm^3
• 极化性: 30.051033 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: 2.76
• LOG S: -3.92
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4