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

• ChemBase编号: 782429
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(nc(nn1CCc1ccccc1)CC(=O)N)C1Oc2c(CC1)cccc2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)C1CCc2c(O1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c22-19(26)14-20-23-21(18-11-10-16-8-4-5-9-17(16)27-18)25(24-20)13-12-15-6-2-1-3-7-15/h1-9,18H,10-14H2,(H2,22,26)
• InChIKey: PYAVRSHZHAFRAO-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-phenylethyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(3,4-dihydro-2H-1-benzopyran-2-yl)-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-(3,4-dihydro-2H-chromen-2-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.577319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5488179
• LogD (pH = 7.4): 3.548823
• Log P: 3.5488234
• 摩尔折射率: 114.3525 cm^3
• 极化性: 39.250263 Å^3
• 极化表面积: 83.03 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.05
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 6