N-[2-(2-ethylphenoxy)ethyl]-N-methyl-3-(2-oxooxolan-3-yl)propanamide

• ChemBase编号: 621338
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: C1(=O)OCCC1CCC(=O)N(CCOc1c(CC)cccc1)C
• Canonical SMILES: CCc1ccccc1OCCN(C(=O)CCC1CCOC1=O)C
• InChI: InChI=1S/C18H25NO4/c1-3-14-6-4-5-7-16(14)22-13-11-19(2)17(20)9-8-15-10-12-23-18(15)21/h4-7,15H,3,8-13H2,1-2H3
• InChIKey: LDCAPQBGGUKZKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-3-(2-oxooxolan-3-yl)propanamide
• IUPAC传统名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-3-(2-oxooxolan-3-yl)propanamide
• 别名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-3-(2-oxotetrahydrofuran-3-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5038822
• LogD (pH = 7.4): 2.5038824
• Log P: 2.5038824
• 摩尔折射率: 87.56 cm^3
• 极化性: 34.28149 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.61
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8