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

• ChemBase编号: 532992
• 分子式: C17H17F2NO3S
• 平均质量: 353.3835864
• 单一同位素质量: 353.08972085
• SMILES: c1(c(c(ccc1F)OC)F)CNC(=O)c1sc(cc1)C1OCCC1
• Canonical SMILES: COc1ccc(c(c1F)CNC(=O)c1ccc(s1)C1CCCO1)F
• InChI: InChI=1S/C17H17F2NO3S/c1-22-13-5-4-11(18)10(16(13)19)9-20-17(21)15-7-6-14(24-15)12-3-2-8-23-12/h4-7,12H,2-3,8-9H2,1H3,(H,20,21)
• InChIKey: YHMOSVCFFCTCML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-(2,6-difluoro-3-methoxybenzyl)-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.6604395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.28643
• LogD (pH = 7.4): 3.2864296
• Log P: 3.28643
• 摩尔折射率: 86.994 cm^3
• 极化性: 32.61004 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.19
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5