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

• ChemBase编号: 691283
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(n(nc1C1CCOCC1)CCO)C1Cc2c(OC1)cccc2
• Canonical SMILES: OCCn1nc(nc1C1COc2c(C1)cccc2)C1CCOCC1
• InChI: InChI=1S/C18H23N3O3/c22-8-7-21-18(19-17(20-21)13-5-9-23-10-6-13)15-11-14-3-1-2-4-16(14)24-12-15/h1-4,13,15,22H,5-12H2
• InChIKey: VZHQXGGILIJDJI-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-(oxan-4-yl)-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-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol
• 别名: 2-[5-(3,4-dihydro-2H-chromen-3-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.387367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8299755
• LogD (pH = 7.4): 1.8301785
• Log P: 1.8301811
• 摩尔折射率: 102.1176 cm^3
• 极化性: 34.49952 Å^3
• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.59
• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 4