N-[(2-ethoxypyridin-3-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 316422
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C(=O)(NCc1c(nccc1)OCC)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H26N2O3/c1-4-25-19-17(9-6-12-21-19)14-22-18(23)16-8-5-7-15(13-16)10-11-20(2,3)24/h5-9,12-13,24H,4,10-11,14H2,1-3H3,(H,22,23)
• InChIKey: YKBJISZVQFXIEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[(2-ethoxy-3-pyridinyl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.772931
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0103776
• LogD (pH = 7.4): 3.010981
• Log P: 3.010989
• 摩尔折射率: 99.243 cm^3
• 极化性: 37.804726 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.21
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 8