N-[2-(4-ethylphenoxy)ethyl]-N-methyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide

• ChemBase编号: 655827
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C1(=O)N(c2ccc(CC(=O)N(CCOc3ccc(cc3)CC)C)cc2)CCN1
• Canonical SMILES: CCc1ccc(cc1)OCCN(C(=O)Cc1ccc(cc1)N1CCNC1=O)C
• InChI: InChI=1S/C22H27N3O3/c1-3-17-6-10-20(11-7-17)28-15-14-24(2)21(26)16-18-4-8-19(9-5-18)25-13-12-23-22(25)27/h4-11H,3,12-16H2,1-2H3,(H,23,27)
• InChIKey: PMGJAODLRIMSNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethylphenoxy)ethyl]-N-methyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-[2-(4-ethylphenoxy)ethyl]-N-methyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• 别名: N-[2-(4-ethylphenoxy)ethyl]-N-methyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6738253
• LogD (pH = 7.4): 2.6738253
• Log P: 2.6738253
• 摩尔折射率: 108.7589 cm^3
• 极化性: 41.74386 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.84
• LOG S: -4.41
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8