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

• ChemBase编号: 552688
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: N1(C(=O)Cc2c(ccc(c2)OC)OC)C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: COc1ccc(cc1CC(=O)N1CCCC1c1ccc(s1)C(=O)N)OC
• InChI: InChI=1S/C19H22N2O4S/c1-24-13-5-6-15(25-2)12(10-13)11-18(22)21-9-3-4-14(21)16-7-8-17(26-16)19(20)23/h5-8,10,14H,3-4,9,11H2,1-2H3,(H2,20,23)
• InChIKey: LMAHGRMFELRNDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.490521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.02206
• LogD (pH = 7.4): 2.0220602
• Log P: 2.02206
• 摩尔折射率: 99.4838 cm^3
• 极化性: 38.033237 Å^3
• 极化表面积: 81.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.54
• 极化表面积: 81.86 Å^2
• 可自由旋转的化学键: 6