3-(3-hydroxy-3-methylbutyl)-N-[2-methyl-1-(pyridin-2-yl)propyl]benzamide

• ChemBase编号: 417661
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N(C(=O)c1cc(CCC(O)(C)C)ccc1)C(c1ncccc1)C(C)C
• Canonical SMILES: CC(C(c1ccccn1)NC(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C21H28N2O2/c1-15(2)19(18-10-5-6-13-22-18)23-20(24)17-9-7-8-16(14-17)11-12-21(3,4)25/h5-10,13-15,19,25H,11-12H2,1-4H3,(H,23,24)
• InChIKey: MNHLGMLWVASYLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.831953
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7408867
• LogD (pH = 7.4): 3.7549436
• Log P: 3.755126
• 摩尔折射率: 100.685 cm^3
• 极化性: 38.971962 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: 3.04
• LOG S: -2.98
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7