3-(3-hydroxy-3-methylbutyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]benzamide

• ChemBase编号: 433387
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C(=O)(NC(Cc1ncccc1C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H28N2O2/c1-15-7-6-12-22-19(15)13-16(2)23-20(24)18-9-5-8-17(14-18)10-11-21(3,4)25/h5-9,12,14,16,25H,10-11,13H2,1-4H3,(H,23,24)
• InChIKey: ZVUGCNNEGFLFNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[1-methyl-2-(3-methyl-2-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.946443
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3365932
• LogD (pH = 7.4): 3.46396
• Log P: 3.4658756
• 摩尔折射率: 101.3549 cm^3
• 极化性: 38.896393 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: 2.55
• LOG S: -2.56
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7