N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide

• ChemBase编号: 827241
• 分子式: C22H23NO3
• 平均质量: 349.42292
• 单一同位素质量: 349.1677936
• SMILES: C(=O)(N(CC1Oc2c(C1)cccc2)C)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)C#CC(O)(C)C)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C22H23NO3/c1-22(2,25)12-11-16-7-6-9-18(13-16)21(24)23(3)15-19-14-17-8-4-5-10-20(17)26-19/h4-10,13,19,25H,14-15H2,1-3H3
• InChIKey: JORVIINBCCFUBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.8
• 极化表面积: 49.77 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.712743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.418589
• LogD (pH = 7.4): 3.418589
• Log P: 3.4185894
• 摩尔折射率: 99.9666 cm^3
• 极化性: 38.783833 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5