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

• ChemBase编号: 437705
• 分子式: C27H32N6O3
• 平均质量: 488.58138
• 单一同位素质量: 488.25358891
• SMILES: N1(C(=O)CN(C(=O)Cc2[nH]c(nn2)c2ccccc2)CC(C1)OCc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C(N1CC(OCc2ccccn2)CN(C(=O)C1)C1CCCCC1)Cc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C27H32N6O3/c34-25(15-24-29-27(31-30-24)20-9-3-1-4-10-20)32-16-23(36-19-21-11-7-8-14-28-21)17-33(26(35)18-32)22-12-5-2-6-13-22/h1,3-4,7-11,14,22-23H,2,5-6,12-13,15-19H2,(H,29,30,31)
• InChIKey: HAWPUJWSSPWAMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.352997
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9135361
• LogD (pH = 7.4): 1.9175544
• Log P: 1.9219996
• 摩尔折射率: 146.1236 cm^3
• 极化性: 52.66154 Å^3
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.84
• LOG S: -4.93
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 7