N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase编号: 344533
• 分子式: C22H23NO3
• 平均质量: 349.42292
• 单一同位素质量: 349.1677936
• SMILES: C(#Cc1cc(C(=O)NCc2cc3c(OCCC3)cc2)ccc1)C(O)(C)C
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C22H23NO3/c1-22(2,25)11-10-16-5-3-6-19(13-16)21(24)23-15-17-8-9-20-18(14-17)7-4-12-26-20/h3,5-6,8-9,13-14,25H,4,7,12,15H2,1-2H3,(H,23,24)
• InChIKey: PLGVYVROXBMDTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.673932
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.502467
• LogD (pH = 7.4): 3.502467
• Log P: 3.5024672
• 摩尔折射率: 100.5243 cm^3
• 极化性: 38.70453 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: 2.81
• LOG S: -4.15
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5