4-(3-hydroxy-3-methylbutyl)-N-[1-(6-methylpyridin-3-yl)ethyl]benzamide

• ChemBase编号: 770713
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C(=O)(NC(c1cnc(cc1)C)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: Cc1ccc(cn1)C(NC(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C20H26N2O2/c1-14-5-8-18(13-21-14)15(2)22-19(23)17-9-6-16(7-10-17)11-12-20(3,4)24/h5-10,13,15,24H,11-12H2,1-4H3,(H,22,23)
• InChIKey: OANQMXXBWFJNBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-[1-(6-methylpyridin-3-yl)ethyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-[1-(6-methylpyridin-3-yl)ethyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[1-(6-methyl-3-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.994043
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4868124
• LogD (pH = 7.4): 2.7602885
• Log P: 2.7653399
• 摩尔折射率: 96.728 cm^3
• 极化性: 37.05017 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.62
• LOG S: -2.52
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6