3-hydroxy-4-methoxy-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]benzamide

• ChemBase编号: 735982
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: N1(C(=O)CC(NC(=O)c2cc(c(cc2)OC)O)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COc1ccc(cc1O)C(=O)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H22N2O4/c1-29-21-10-9-16(11-20(21)26)23(28)24-18-12-22(27)25(14-18)13-17-7-4-6-15-5-2-3-8-19(15)17/h2-11,18,26H,12-14H2,1H3,(H,24,28)
• InChIKey: ZZFFRMVREFWJAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-4-methoxy-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]benzamide
• IUPAC传统名: 3-hydroxy-4-methoxy-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]benzamide
• 别名: 3-hydroxy-4-methoxy-N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 9.273055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5438502
• LogD (pH = 7.4): 2.5381868
• Log P: 2.5439231
• 摩尔折射率: 109.6408 cm^3
• 极化性: 43.061142 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.28
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5