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

• ChemBase编号: 388842
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2ccc(cc2)OC)c(cc(o1)C)C
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1oc(cc1C)C
• InChI: InChI=1S/C20H24N2O4/c1-13-10-14(2)26-19(13)20(24)21-16-11-18(23)22(12-16)9-8-15-4-6-17(25-3)7-5-15/h4-7,10,16H,8-9,11-12H2,1-3H3,(H,21,24)
• InChIKey: DTSSMQWMPDEONY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.013217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9199022
• LogD (pH = 7.4): 1.9199023
• Log P: 1.9199023
• 摩尔折射率: 98.5465 cm^3
• 极化性: 37.22652 Å^3
• 极化表面积: 71.78 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: 3.14
• LOG S: -4.16
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5