N-(2-methoxyethyl)-N-(naphthalen-1-ylmethyl)-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 640390
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)CCC1)CCC(=O)N(Cc1c2c(ccc1)cccc2)CCOC
• Canonical SMILES: COCCN(C(=O)CCN1CCCC1=O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H26N2O3/c1-26-15-14-23(21(25)11-13-22-12-5-10-20(22)24)16-18-8-4-7-17-6-2-3-9-19(17)18/h2-4,6-9H,5,10-16H2,1H3
• InChIKey: LIGLKKBJSYUCJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-(naphthalen-1-ylmethyl)-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-(2-methoxyethyl)-N-(naphthalen-1-ylmethyl)-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-(2-methoxyethyl)-N-(1-naphthylmethyl)-3-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6664466
• LogD (pH = 7.4): 1.6664467
• Log P: 1.6664467
• 摩尔折射率: 101.6605 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.72
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8