N-cyclopropyl-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 670611
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: N(C(=O)c1ccc(C#CC(O)(C)C)cc1)(C1CC1)Cc1ccncc1
• Canonical SMILES: O=C(c1ccc(cc1)C#CC(O)(C)C)N(C1CC1)Cc1ccncc1
• InChI: InChI=1S/C21H22N2O2/c1-21(2,25)12-9-16-3-5-18(6-4-16)20(24)23(19-7-8-19)15-17-10-13-22-14-11-17/h3-6,10-11,13-14,19,25H,7-8,15H2,1-2H3
• InChIKey: VTNJTLVDVXMAGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-cyclopropyl-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-cyclopropyl-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(pyridin-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.709599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5376518
• LogD (pH = 7.4): 2.6456296
• Log P: 2.6472495
• 摩尔折射率: 96.1015 cm^3
• 极化性: 37.2073 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 1.17
• LOG S: -1.34
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6