5-[1-(2,4-difluoro-3-methoxybenzoyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 708505
• 分子式: C17H16F2N2O3S
• 平均质量: 366.3823464
• 单一同位素质量: 366.08496982
• SMILES: C(=O)(c1c(c(c(cc1)F)OC)F)N1C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)N1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C17H16F2N2O3S/c1-24-15-10(18)5-4-9(14(15)19)17(23)21-8-2-3-11(21)12-6-7-13(25-12)16(20)22/h4-7,11H,2-3,8H2,1H3,(H2,20,22)
• InChIKey: DMXUEZMMDDFMEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,4-difluoro-3-methoxybenzoyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(2,4-difluoro-3-methoxybenzoyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: 5-[1-(2,4-difluoro-3-methoxybenzoyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.490465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4849696
• LogD (pH = 7.4): 2.4849699
• Log P: 2.4849696
• 摩尔折射率: 89.402 cm^3
• 极化性: 32.979904 Å^3
• 极化表面积: 72.63 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: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.5
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 4