N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase编号: 841658
• 分子式: C22H23NO3
• 平均质量: 349.42292
• 单一同位素质量: 349.1677936
• SMILES: C(#Cc1cc(C(=O)NCC2c3c(CCO2)cccc3)ccc1)C(O)(C)C
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C22H23NO3/c1-22(2,25)12-10-16-6-5-8-18(14-16)21(24)23-15-20-19-9-4-3-7-17(19)11-13-26-20/h3-9,14,20,25H,11,13,15H2,1-2H3,(H,23,24)
• InChIKey: UVNUUPDADRKVAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.670384
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2283611
• LogD (pH = 7.4): 3.2283611
• Log P: 3.2283614
• 摩尔折射率: 100.1738 cm^3
• 极化性: 38.717228 Å^3
• 极化表面积: 58.56 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: 3
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.55
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5