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

• ChemBase编号: 553940
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1(c(nc(n1)CC(=O)N)C1Cc2c(OC1)cccc2)Cc1cc(ccc1)C
• Canonical SMILES: NC(=O)Cc1nc(n(n1)Cc1cccc(c1)C)C1COc2c(C1)cccc2
• InChI: InChI=1S/C21H22N4O2/c1-14-5-4-6-15(9-14)12-25-21(23-20(24-25)11-19(22)26)17-10-16-7-2-3-8-18(16)27-13-17/h2-9,17H,10-13H2,1H3,(H2,22,26)
• InChIKey: LHYQOJHTOYWJAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.563338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.483973
• LogD (pH = 7.4): 3.4840665
• Log P: 3.4840677
• 摩尔折射率: 114.8947 cm^3
• 极化性: 39.171497 Å^3
• 极化表面积: 83.03 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: 2.55
• LOG S: -4.02
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 5