5-{1-[3-(3,4-dimethoxyphenyl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 467321
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: N1(C(c2sc(C(=O)N)cc2)CCC1)C(=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCC(=O)N2CCCC2c2ccc(s2)C(=O)N)ccc1OC
• InChI: InChI=1S/C20H24N2O4S/c1-25-15-7-5-13(12-16(15)26-2)6-10-19(23)22-11-3-4-14(22)17-8-9-18(27-17)20(21)24/h5,7-9,12,14H,3-4,6,10-11H2,1-2H3,(H2,21,24)
• InChIKey: PBESAVIVCGXBHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.490522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4666283
• LogD (pH = 7.4): 2.4666288
• Log P: 2.4666286
• 摩尔折射率: 104.0848 cm^3
• 极化性: 39.86992 Å^3
• 极化表面积: 81.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.94
• 极化表面积: 81.86 Å^2
• 可自由旋转的化学键: 7