N-(butan-2-yl)-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 830360
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: C(=O)(N(Cc1ccncc1)C(CC)C)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: CCC(N(C(=O)c1ccc(cc1)C#CC(O)(C)C)Cc1ccncc1)C
• InChI: InChI=1S/C22H26N2O2/c1-5-17(2)24(16-19-11-14-23-15-12-19)21(25)20-8-6-18(7-9-20)10-13-22(3,4)26/h6-9,11-12,14-15,17,26H,5,16H2,1-4H3
• InChIKey: OZALGGXQOCQDTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(pyridin-4-ylmethyl)-N-(sec-butyl)benzamide
• 别名: N-(sec-butyl)-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(pyridin-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.7095995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3679924
• LogD (pH = 7.4): 3.4759705
• Log P: 3.4775903
• 摩尔折射率: 102.5817 cm^3
• 极化性: 39.781902 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 2.19
• LOG S: -2.32
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7