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

• ChemBase编号: 601468
• 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)c2c(ccs2)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1sccc1C
• InChI: InChI=1S/C19H22N2O3S/c1-13-8-10-25-18(13)19(23)20-15-11-17(22)21(12-15)9-7-14-3-5-16(24-2)6-4-14/h3-6,8,10,15H,7,9,11-12H2,1-2H3,(H,20,23)
• InChIKey: ROIDFRIJOMGSOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.882042
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5729756
• LogD (pH = 7.4): 2.5729756
• Log P: 2.5729756
• 摩尔折射率: 97.8958 cm^3
• 极化性: 37.249832 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: 3.3
• LOG S: -3.98
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5