2-methoxy-N-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]acetamide

• ChemBase编号: 506144
• 分子式: C15H23NO3
• 平均质量: 265.34802
• 单一同位素质量: 265.1677936
• SMILES: c1(c(c(ccc1C)C)C)OCCN(C(=O)COC)C
• Canonical SMILES: COCC(=O)N(CCOc1c(C)ccc(c1C)C)C
• InChI: InChI=1S/C15H23NO3/c1-11-6-7-12(2)15(13(11)3)19-9-8-16(4)14(17)10-18-5/h6-7H,8-10H2,1-5H3
• InChIKey: HURNBXYDGYXXEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]acetamide
• IUPAC传统名: 2-methoxy-N-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]acetamide
• 别名: 2-methoxy-N-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.84714
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.427256
• LogD (pH = 7.4): 2.427256
• Log P: 2.427256
• 摩尔折射率: 76.3885 cm^3
• 极化性: 29.249687 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.86
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6