2-[2-(benzyloxy)phenyl]-6-methylpyridine-3-carboxamide

• ChemBase编号: 427540
• 分子式: C20H18N2O2
• 平均质量: 318.36912
• 单一同位素质量: 318.13682783
• SMILES: c1(c(C(=O)N)ccc(n1)C)c1c(OCc2ccccc2)cccc1
• Canonical SMILES: Cc1ccc(c(n1)c1ccccc1OCc1ccccc1)C(=O)N
• InChI: InChI=1S/C20H18N2O2/c1-14-11-12-17(20(21)23)19(22-14)16-9-5-6-10-18(16)24-13-15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H2,21,23)
• InChIKey: ZNSANDQBYWCHAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(benzyloxy)phenyl]-6-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[2-(benzyloxy)phenyl]-6-methylpyridine-3-carboxamide
• 别名: 2-[2-(benzyloxy)phenyl]-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.395584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3341906
• LogD (pH = 7.4): 3.33742
• Log P: 3.3374615
• 摩尔折射率: 93.411 cm^3
• 极化性: 37.12891 Å^3
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.22
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 5