2-[2-(butan-2-yl)phenoxy]-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}acetamide

• ChemBase编号: 395570
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(n(cnc1)CCOC)CNC(=O)COc1c(C(CC)C)cccc1
• Canonical SMILES: COCCn1cncc1CNC(=O)COc1ccccc1C(CC)C
• InChI: InChI=1S/C19H27N3O3/c1-4-15(2)17-7-5-6-8-18(17)25-13-19(23)21-12-16-11-20-14-22(16)9-10-24-3/h5-8,11,14-15H,4,9-10,12-13H2,1-3H3,(H,21,23)
• InChIKey: SWNZUXMRNQXWNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(butan-2-yl)phenoxy]-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}acetamide
• IUPAC传统名: N-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-2-[2-(sec-butyl)phenoxy]acetamide
• 别名: 2-(2-sec-butylphenoxy)-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.506261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6305567
• LogD (pH = 7.4): 2.0711164
• Log P: 2.1025739
• 摩尔折射率: 97.5016 cm^3
• 极化性: 37.571564 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.33
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 10