N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-methylfuran-2-carboxamide

• ChemBase编号: 561165
• 分子式: C17H18N2O4
• 平均质量: 314.33582
• 单一同位素质量: 314.12665707
• SMILES: N1(C(=O)CC(NC(=O)c2c(cco2)C)C1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CC(CC1=O)NC(=O)c1occc1C
• InChI: InChI=1S/C17H18N2O4/c1-11-7-8-23-16(11)17(21)18-12-9-15(20)19(10-12)13-5-3-4-6-14(13)22-2/h3-8,12H,9-10H2,1-2H3,(H,18,21)
• InChIKey: VPHPSPFSQLVKKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-methylfuran-2-carboxamide
• IUPAC传统名: N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-methylfuran-2-carboxamide
• 别名: N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.647032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3651651
• LogD (pH = 7.4): 1.3651651
• Log P: 1.3651651
• 摩尔折射率: 83.8068 cm^3
• 极化性: 31.788427 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.06
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4