N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 407190
• 分子式: C20H19ClN2O4
• 平均质量: 386.82886
• 单一同位素质量: 386.10333478
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)NC1CC(=O)N(Cc2c(Cl)cccc2)C1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1Cl)NC(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C20H19ClN2O4/c21-15-5-2-1-4-12(15)9-23-10-13(8-18(23)25)22-20(26)14-11-27-17-7-3-6-16(24)19(14)17/h1-2,4-5,11,13H,3,6-10H2,(H,22,26)
• InChIKey: NPOXVPVLAHRKGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-[1-(2-chlorobenzyl)-5-oxo-3-pyrrolidinyl]-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.522584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8319457
• LogD (pH = 7.4): 1.8319454
• Log P: 1.8319457
• 摩尔折射率: 100.3649 cm^3
• 极化性: 37.954937 Å^3
• 极化表面积: 79.62 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: 3.11
• LOG S: -3.62
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4