5-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 688221
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1c([nH]nc1CCc1ccccc1)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C20H21N3O2/c1-24-17-9-5-8-15-12-16(13-25-19(15)17)20-21-18(22-23-20)11-10-14-6-3-2-4-7-14/h2-9,16H,10-13H2,1H3,(H,21,22,23)
• InChIKey: FIEFLAQKCYNBPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-5-(2-phenylethyl)-2H-1,2,4-triazole
• 别名: 5-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 10.151792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2121677
• LogD (pH = 7.4): 4.211808
• Log P: 4.2125597
• 摩尔折射率: 97.6447 cm^3
• 极化性: 36.801525 Å^3
• 极化表面积: 60.03 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: 4
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.9
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5