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

• ChemBase编号: 748922
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(C(=O)CC(NC(=O)c2[nH]ccc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1ccc[nH]1
• InChI: InChI=1S/C18H21N3O3/c1-24-15-6-4-13(5-7-15)8-10-21-12-14(11-17(21)22)20-18(23)16-3-2-9-19-16/h2-7,9,14,19H,8,10-12H2,1H3,(H,20,23)
• InChIKey: KTNNFAFBTIMLKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.790793
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.146558
• LogD (pH = 7.4): 1.146558
• Log P: 1.1465582
• 摩尔折射率: 90.601 cm^3
• 极化性: 34.526222 Å^3
• 极化表面积: 74.43 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: 2
• Log P: 1.63
• LOG S: -2.98
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6