N-(2-hydroxyethyl)-N-methyl-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 317803
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1C(Cc2c3c(ccc2)cccc3)(CCC(=O)N(CCO)C)CCC1=O
• Canonical SMILES: OCCN(C(=O)CCC1(CCC(=O)N1)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C21H26N2O3/c1-23(13-14-24)20(26)10-12-21(11-9-19(25)22-21)15-17-7-4-6-16-5-2-3-8-18(16)17/h2-8,24H,9-15H2,1H3,(H,22,25)
• InChIKey: LVGMAUMMGZMVMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-methyl-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-methyl-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-(2-hydroxyethyl)-N-methyl-3-[2-(1-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.501706
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3605021
• LogD (pH = 7.4): 1.3605022
• Log P: 1.3605024
• 摩尔折射率: 101.0824 cm^3
• 极化性: 40.39757 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -1.52
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7