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

• ChemBase编号: 399716
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1(c(nc(n1)CC(=O)N)C1Oc2c(CC1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1C1CCc2c(O1)cccc2)CC(=O)N
• InChI: InChI=1S/C20H20N4O3/c1-26-16-9-5-3-7-14(16)24-20(22-19(23-24)12-18(21)25)17-11-10-13-6-2-4-8-15(13)27-17/h2-9,17H,10-12H2,1H3,(H2,21,25)
• InChIKey: WMBBOJXSOFGWEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.540621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0041726
• LogD (pH = 7.4): 3.0041745
• Log P: 3.0041745
• 摩尔折射率: 100.9064 cm^3
• 极化性: 38.922234 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.98
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5