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

• ChemBase编号: 731637
• 分子式: C20H19FN2O4
• 平均质量: 370.3742632
• 单一同位素质量: 370.13288532
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)NC1CC(=O)N(C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NC(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C20H19FN2O4/c21-13-6-4-12(5-7-13)9-23-10-14(8-18(23)25)22-20(26)15-11-27-17-3-1-2-16(24)19(15)17/h4-7,11,14H,1-3,8-10H2,(H,22,26)
• InChIKey: DFPKVBUJAVMAGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-[1-(4-fluorobenzyl)-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): 1.370603
• LogD (pH = 7.4): 1.3706026
• Log P: 1.370603
• 摩尔折射率: 95.7765 cm^3
• 极化性: 35.77175 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: 2.54
• LOG S: -3.58
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4