N-ethyl-N-(2-hydroxyethyl)-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 349721
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)N(CCO)CC)CCC1=O
• Canonical SMILES: OCCN(C(=O)CCC1(CCC(=O)N1)Cc1ccc(c2c1cccc2)OC)CC
• InChI: InChI=1S/C23H30N2O4/c1-3-25(14-15-26)22(28)11-13-23(12-10-21(27)24-23)16-17-8-9-20(29-2)19-7-5-4-6-18(17)19/h4-9,26H,3,10-16H2,1-2H3,(H,24,27)
• InChIKey: DITNBIBRSACKSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-hydroxyethyl)-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-ethyl-N-(2-hydroxyethyl)-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-ethyl-N-(2-hydroxyethyl)-3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.383574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5596387
• LogD (pH = 7.4): 1.559639
• Log P: 1.559639
• 摩尔折射率: 112.2942 cm^3
• 极化性: 44.753475 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -1.73
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7