N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}thiophene-3-carboxamide

• ChemBase编号: 699764
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: N1(C(=O)CC(NC(=O)c2cscc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1cscc1
• InChI: InChI=1S/C18H20N2O3S/c1-23-16-4-2-13(3-5-16)6-8-20-11-15(10-17(20)21)19-18(22)14-7-9-24-12-14/h2-5,7,9,12,15H,6,8,10-11H2,1H3,(H,19,22)
• InChIKey: PPSRGJOHUKQAFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}thiophene-3-carboxamide
• IUPAC传统名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}thiophene-3-carboxamide
• 别名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 15.04699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9271148
• LogD (pH = 7.4): 1.9271148
• Log P: 1.9271148
• 摩尔折射率: 93.0705 cm^3
• 极化性: 35.490932 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.58
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5