N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 736999
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(n(ccn1)C)C(NC(=O)COc1c(c(ccc1C)C)C)CCC
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C19H27N3O2/c1-6-7-16(19-20-10-11-22(19)5)21-17(23)12-24-18-14(3)9-8-13(2)15(18)4/h8-11,16H,6-7,12H2,1-5H3,(H,21,23)
• InChIKey: DORLJOUHCXHLPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-[1-(1-methylimidazol-2-yl)butyl]-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.824887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1792545
• LogD (pH = 7.4): 3.674176
• Log P: 3.6892564
• 摩尔折射率: 95.8583 cm^3
• 极化性: 36.722927 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.47
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7