N-[2-(4-ethylphenoxy)ethyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 852800
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CCC1)CCC(=O)N(CCOc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)OCCN(C(=O)CCN1CCCC1=O)C
• InChI: InChI=1S/C18H26N2O3/c1-3-15-6-8-16(9-7-15)23-14-13-19(2)17(21)10-12-20-11-4-5-18(20)22/h6-9H,3-5,10-14H2,1-2H3
• InChIKey: ZDHYVURAZRJSGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethylphenoxy)ethyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-[2-(4-ethylphenoxy)ethyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[2-(4-ethylphenoxy)ethyl]-N-methyl-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): 1.601512
• LogD (pH = 7.4): 1.601512
• Log P: 1.601512
• 摩尔折射率: 89.7486 cm^3
• 极化性: 34.717106 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: 2.88
• LOG S: -3.98
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8