N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide

• ChemBase编号: 864245
• 分子式: C21H21NO4
• 平均质量: 351.39574
• 单一同位素质量: 351.14705816
• SMILES: C(=O)(N(Cc1cc2c(OCO2)cc1)C)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)C#CC(O)(C)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21NO4/c1-21(2,24)10-9-15-5-4-6-17(11-15)20(23)22(3)13-16-7-8-18-19(12-16)26-14-25-18/h4-8,11-12,24H,13-14H2,1-3H3
• InChIKey: GLIKRNIPNZSCSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.712742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0225906
• LogD (pH = 7.4): 3.0225906
• Log P: 3.0225906
• 摩尔折射率: 96.8141 cm^3
• 极化性: 37.618378 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.37
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5