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

• ChemBase编号: 661736
• 分子式: C23H25NO3
• 平均质量: 363.4495
• 单一同位素质量: 363.18344367
• SMILES: N(C(=O)c1cc(C#CC(O)(C)C)ccc1)(Cc1c(OC)cccc1)C1CC1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1cccc(c1)C#CC(O)(C)C)C1CC1
• InChI: InChI=1S/C23H25NO3/c1-23(2,26)14-13-17-7-6-9-18(15-17)22(25)24(20-11-12-20)16-19-8-4-5-10-21(19)27-3/h4-10,15,20,26H,11-12,16H2,1-3H3
• InChIKey: DUJVKDDGIZQWSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.712738
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7072504
• LogD (pH = 7.4): 3.7072504
• Log P: 3.7072506
• 摩尔折射率: 104.7216 cm^3
• 极化性: 40.62504 Å^3
• 极化表面积: 49.77 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: 2.59
• LOG S: -4.06
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7