N-(2-methoxyethyl)-2-(2-methyl-5-oxopyrrolidin-1-yl)-N-(naphthalen-1-ylmethyl)acetamide

• ChemBase编号: 602482
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(CC(=O)N(Cc2c3c(ccc2)cccc3)CCOC)C(=O)CCC1C
• Canonical SMILES: COCCN(C(=O)CN1C(C)CCC1=O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H26N2O3/c1-16-10-11-20(24)23(16)15-21(25)22(12-13-26-2)14-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,16H,10-15H2,1-2H3
• InChIKey: BCCXRGOOMQGFMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-(2-methyl-5-oxopyrrolidin-1-yl)-N-(naphthalen-1-ylmethyl)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-2-(2-methyl-5-oxopyrrolidin-1-yl)-N-(naphthalen-1-ylmethyl)acetamide
• 别名: N-(2-methoxyethyl)-2-(2-methyl-5-oxopyrrolidin-1-yl)-N-(1-naphthylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.397429
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.846009
• LogD (pH = 7.4): 1.846009
• Log P: 1.846009
• 摩尔折射率: 101.3799 cm^3
• 极化性: 40.46985 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.69
• LOG S: -4.08
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7