N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 392159
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(c1ncccc1C)(C1CC1)NC(=O)COc1c(c(ccc1C)C)C
• Canonical SMILES: O=C(NC(c1ncccc1C)C1CC1)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C21H26N2O2/c1-13-7-8-15(3)21(16(13)4)25-12-18(24)23-20(17-9-10-17)19-14(2)6-5-11-22-19/h5-8,11,17,20H,9-10,12H2,1-4H3,(H,23,24)
• InChIKey: BDLPTFBROXQFIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.958842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.298378
• LogD (pH = 7.4): 4.3441634
• Log P: 4.344783
• 摩尔折射率: 99.1103 cm^3
• 极化性: 38.28773 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 3.85
• LOG S: -3.66
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6