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

• ChemBase编号: 725233
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N1(C(=O)CC(NC(=O)c2sc(cc2)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1ccc(s1)C
• InChI: InChI=1S/C19H22N2O3S/c1-13-3-8-17(25-13)19(23)20-15-11-18(22)21(12-15)10-9-14-4-6-16(24-2)7-5-14/h3-8,15H,9-12H2,1-2H3,(H,20,23)
• InChIKey: JIAZBFIYCDAYTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.657601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.705415
• LogD (pH = 7.4): 2.705415
• Log P: 2.705415
• 摩尔折射率: 97.9109 cm^3
• 极化性: 37.25348 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: 3.64
• LOG S: -4.17
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5