2-[2-(butan-2-yl)phenoxy]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide

• ChemBase编号: 718865
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C1(=O)N(CCNC(=O)COc2c(C(CC)C)cccc2)CCN1
• Canonical SMILES: CCC(c1ccccc1OCC(=O)NCCN1CCNC1=O)C
• InChI: InChI=1S/C17H25N3O3/c1-3-13(2)14-6-4-5-7-15(14)23-12-16(21)18-8-10-20-11-9-19-17(20)22/h4-7,13H,3,8-12H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: HKUCXUACJVGWGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(butan-2-yl)phenoxy]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-[2-(sec-butyl)phenoxy]acetamide
• 别名: 2-(2-sec-butylphenoxy)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.511301
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3640136
• LogD (pH = 7.4): 1.3640133
• Log P: 1.3640136
• 摩尔折射率: 88.0112 cm^3
• 极化性: 34.02351 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.06
• LOG S: -3.29
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8