N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase编号: 786924
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: N(C(c1ncccc1C)C1CC1)C(=O)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C22H24N2O2/c1-15-6-5-13-23-19(15)20(17-9-10-17)24-21(25)18-8-4-7-16(14-18)11-12-22(2,3)26/h4-8,13-14,17,20,26H,9-10H2,1-3H3,(H,24,25)
• InChIKey: AWPHNBOIHYPXRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC传统名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• 别名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.679318
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4990592
• LogD (pH = 7.4): 3.5448172
• Log P: 3.5454357
• 摩尔折射率: 100.1999 cm^3
• 极化性: 38.974186 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: 2.05
• LOG S: -2.19
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6