5-{1-[3-(3,4-difluorophenyl)propanoyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide

• ChemBase编号: 532430
• 分子式: C19H20F2N2O2S
• 平均质量: 378.4361064
• 单一同位素质量: 378.12135533
• SMILES: N1(C(c2sc(C(=O)NC)cc2)CCC1)C(=O)CCc1cc(c(cc1)F)F
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H20F2N2O2S/c1-22-19(25)17-8-7-16(26-17)15-3-2-10-23(15)18(24)9-5-12-4-6-13(20)14(21)11-12/h4,6-8,11,15H,2-3,5,9-10H2,1H3,(H,22,25)
• InChIKey: GEVAOCQWJJAQDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(3,4-difluorophenyl)propanoyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide
• IUPAC传统名: 5-{1-[3-(3,4-difluorophenyl)propanoyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide
• 别名: 5-{1-[3-(3,4-difluorophenyl)propanoyl]-2-pyrrolidinyl}-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.843265
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.291051
• LogD (pH = 7.4): 3.291051
• Log P: 3.291051
• 摩尔折射率: 96.4879 cm^3
• 极化性: 36.07896 Å^3
• 极化表面积: 49.41 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: 1.85
• LOG S: -3.54
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5