N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-methoxyfuran-2-carboxamide

• ChemBase编号: 618955
• 分子式: C17H17ClN2O4
• 平均质量: 348.78088
• 单一同位素质量: 348.08768471
• SMILES: N1(C(=O)CC(NC(=O)c2oc(cc2)OC)C1)Cc1c(Cl)cccc1
• Canonical SMILES: COc1ccc(o1)C(=O)NC1CC(=O)N(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C17H17ClN2O4/c1-23-16-7-6-14(24-16)17(22)19-12-8-15(21)20(10-12)9-11-4-2-3-5-13(11)18/h2-7,12H,8-10H2,1H3,(H,19,22)
• InChIKey: YOUZCJASMDAUNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-methoxyfuran-2-carboxamide
• IUPAC传统名: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-methoxyfuran-2-carboxamide
• 别名: N-[1-(2-chlorobenzyl)-5-oxo-3-pyrrolidinyl]-5-methoxy-2-furamide

理论计算性质

JChem

• Acid pKa: 14.099328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6115941
• LogD (pH = 7.4): 1.611594
• Log P: 1.6115941
• 摩尔折射率: 87.6587 cm^3
• 极化性: 33.798203 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.92
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4