N-[2-(2,4-dimethylphenoxy)ethyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide

• ChemBase编号: 417893
• 分子式: C23H27NO3
• 平均质量: 365.46538
• 单一同位素质量: 365.19909373
• SMILES: C(=O)(c1cc(C#CC(O)(C)C)ccc1)N(CCOc1c(cc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)OCCN(C(=O)c1cccc(c1)C#CC(O)(C)C)C
• InChI: InChI=1S/C23H27NO3/c1-17-9-10-21(18(2)15-17)27-14-13-24(5)22(25)20-8-6-7-19(16-20)11-12-23(3,4)26/h6-10,15-16,26H,13-14H2,1-5H3
• InChIKey: CAGODNYCADSNBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dimethylphenoxy)ethyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide
• IUPAC传统名: N-[2-(2,4-dimethylphenoxy)ethyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide
• 别名: N-[2-(2,4-dimethylphenoxy)ethyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.712743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3457766
• LogD (pH = 7.4): 4.3457766
• Log P: 4.3457766
• 摩尔折射率: 107.0692 cm^3
• 极化性: 41.205307 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: 3.38
• LOG S: -4.75
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7