N-[(5-ethylpyridin-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 592436
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C(=O)(NCc1ncc(cc1)CC)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H26N2O2/c1-4-15-8-9-18(21-13-15)14-22-19(23)17-7-5-6-16(12-17)10-11-20(2,3)24/h5-9,12-13,24H,4,10-11,14H2,1-3H3,(H,22,23)
• InChIKey: QMVDDCRNNNGYDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.782691
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2072656
• LogD (pH = 7.4): 3.256193
• Log P: 3.2568567
• 摩尔折射率: 96.8377 cm^3
• 极化性: 37.05045 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.8
• LOG S: -2.67
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7