3-chloro-N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-4-hydroxybenzamide

• ChemBase编号: 827818
• 分子式: C17H17ClN2O2
• 平均质量: 316.78208
• 单一同位素质量: 316.09785547
• SMILES: N(C(=O)c1cc(c(cc1)O)Cl)C(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C17H17ClN2O2/c1-10-6-7-19-14(8-10)16(11-2-3-11)20-17(22)12-4-5-15(21)13(18)9-12/h4-9,11,16,21H,2-3H2,1H3,(H,20,22)
• InChIKey: STESACKPLQSENH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-4-hydroxybenzamide
• IUPAC传统名: 3-chloro-N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-4-hydroxybenzamide
• 别名: 3-chloro-N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-4-hydroxybenzamide

理论计算性质

JChem

• Acid pKa: 6.967062
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3518353
• LogD (pH = 7.4): 2.8785386
• Log P: 3.442269
• 摩尔折射率: 85.4808 cm^3
• 极化性: 32.757504 Å^3
• 极化表面积: 62.22 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: 3
• 质子供体: 2
• Log P: 3.07
• LOG S: -2.25
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4