N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3-hydroxy-4-methoxybenzamide

• ChemBase编号: 410886
• 分子式: C19H19FN2O4
• 平均质量: 358.3635632
• 单一同位素质量: 358.13288532
• SMILES: N1(C(=O)CC(NC(=O)c2cc(c(cc2)OC)O)C1)Cc1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1O)C(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H19FN2O4/c1-26-17-6-5-13(8-16(17)23)19(25)21-15-9-18(24)22(11-15)10-12-3-2-4-14(20)7-12/h2-8,15,23H,9-11H2,1H3,(H,21,25)
• InChIKey: VGENVUMPLSOZEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3-hydroxy-4-methoxybenzamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3-hydroxy-4-methoxybenzamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]-3-hydroxy-4-methoxybenzamide

理论计算性质

JChem

• 摩尔折射率: 93.407 cm^3
• 极化性: 35.294888 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.273055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6970755
• LogD (pH = 7.4): 1.691412
• Log P: 1.6971483

Provided by Chembridge

• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.04