2-[2-(butan-2-yl)phenoxy]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylacetamide

• ChemBase编号: 729548
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(n(ccn1)CC)CN(C(=O)COc1c(C(CC)C)cccc1)C
• Canonical SMILES: CCC(c1ccccc1OCC(=O)N(Cc1nccn1CC)C)C
• InChI: InChI=1S/C19H27N3O2/c1-5-15(3)16-9-7-8-10-17(16)24-14-19(23)21(4)13-18-20-11-12-22(18)6-2/h7-12,15H,5-6,13-14H2,1-4H3
• InChIKey: XPXSSSCWJSMZAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.546837
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3487875
• LogD (pH = 7.4): 2.8665326
• Log P: 2.8831987
• 摩尔折射率: 95.5529 cm^3
• 极化性: 36.875237 Å^3
• 极化表面积: 47.36 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: 2.89
• LOG S: -4.07
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8