N-[(2-chlorophenyl)methyl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 686960
• 分子式: C22H22ClNO2
• 平均质量: 367.86858
• 单一同位素质量: 367.13390663
• SMILES: C(=O)(N(Cc1c(Cl)cccc1)CC=C)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: C=CCN(C(=O)c1ccc(cc1)C#CC(O)(C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C22H22ClNO2/c1-4-15-24(16-19-7-5-6-8-20(19)23)21(25)18-11-9-17(10-12-18)13-14-22(2,3)26/h4-12,26H,1,15-16H2,2-3H3
• InChIKey: FFSJOVFRQQRREG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-N-(2-chlorobenzyl)-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.709597
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7346516
• LogD (pH = 7.4): 4.7346516
• Log P: 4.7346516
• 摩尔折射率: 105.0147 cm^3
• 极化性: 40.45912 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.13
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7