1-cyclohexyl-4-[2-(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 326450
• 分子式: C22H30N6O3
• 平均质量: 426.512
• 单一同位素质量: 426.23793885
• SMILES: N1(C(=O)CN(C(=O)Cc2nc(n[nH]2)C)CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C(N1CC(OCc2cccnc2)CN(C(=O)C1)C1CCCCC1)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C22H30N6O3/c1-16-24-20(26-25-16)10-21(29)27-12-19(31-15-17-6-5-9-23-11-17)13-28(22(30)14-27)18-7-3-2-4-8-18/h5-6,9,11,18-19H,2-4,7-8,10,12-15H2,1H3,(H,24,25,26)
• InChIKey: AZCAPCQMYKXYQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[2-(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-[2-(5-methyl-2H-1,2,4-triazol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-[(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 8.851506
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.96854544
• LogD (pH = 7.4): 1.013934
• Log P: 1.0294266
• 摩尔折射率: 115.8591 cm^3
• 极化性: 44.186096 Å^3
• 极化表面积: 104.31 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: 6
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.51
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 6