2-[5-(3,4-dihydro-2H-1-benzopyran-3-yl)-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 752054
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(nc(nn1CCO)Cc1ccc(cc1)OC)C1Cc2c(OC1)cccc2
• Canonical SMILES: OCCn1nc(nc1C1COc2c(C1)cccc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H23N3O3/c1-26-18-8-6-15(7-9-18)12-20-22-21(24(23-20)10-11-25)17-13-16-4-2-3-5-19(16)27-14-17/h2-9,17,25H,10-14H2,1H3
• InChIKey: JPOOLVHHJWWKHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3,4-dihydro-2H-1-benzopyran-3-yl)-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(3,4-dihydro-2H-1-benzopyran-3-yl)-3-[(4-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]ethanol
• 别名: 2-[5-(3,4-dihydro-2H-chromen-3-yl)-3-(4-methoxybenzyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.387137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1357725
• LogD (pH = 7.4): 3.1359599
• Log P: 3.1359622
• 摩尔折射率: 114.552 cm^3
• 极化性: 39.25793 Å^3
• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.16
• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 6