N-[(5-ethylpyridin-2-yl)methyl]-2,6-dihydroxy-N-methylbenzamide

• ChemBase编号: 698889
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: C(=O)(c1c(O)cccc1O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1c(O)cccc1O)C
• InChI: InChI=1S/C16H18N2O3/c1-3-11-7-8-12(17-9-11)10-18(2)16(21)15-13(19)5-4-6-14(15)20/h4-9,19-20H,3,10H2,1-2H3
• InChIKey: LNBHYBSGFJSQRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-2,6-dihydroxy-N-methylbenzamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-2,6-dihydroxy-N-methylbenzamide
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-2,6-dihydroxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 8.0215
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4602404
• LogD (pH = 7.4): 3.4163952
• Log P: 3.5103703
• 摩尔折射率: 80.4673 cm^3
• 极化性: 30.36059 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -0.89
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4