N-(1-benzofuran-2-ylmethyl)-1-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 502207
• 分子式: C21H19ClN2O4
• 平均质量: 398.83956
• 单一同位素质量: 398.10333478
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1oc2c(c1)cccc2)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)NCc1cc2c(o1)cccc2
• InChI: InChI=1S/C21H19ClN2O4/c1-27-19-7-6-15(10-17(19)22)24-12-14(9-20(24)25)21(26)23-11-16-8-13-4-2-3-5-18(13)28-16/h2-8,10,14H,9,11-12H2,1H3,(H,23,26)
• InChIKey: FYDCTVXPNLGUQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzofuran-2-ylmethyl)-1-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-(1-benzofuran-2-ylmethyl)-1-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-(1-benzofuran-2-ylmethyl)-1-(3-chloro-4-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.8000345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3473816
• LogD (pH = 7.4): 2.3473802
• Log P: 2.3473816
• 摩尔折射率: 104.3362 cm^3
• 极化性: 41.43515 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: 2.7
• LOG S: -4.41
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5