1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one

• ChemBase编号: 434989
• 分子式: C23H32N6O3
• 平均质量: 440.53858
• 单一同位素质量: 440.25358891
• SMILES: N1(C(=O)CN(C(=O)CCCn2ncnc2)CC(C1)OCc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C(N1CC(OCc2ccccn2)CN(C(=O)C1)C1CCCCC1)CCCn1cncn1
• InChI: InChI=1S/C23H32N6O3/c30-22(10-6-12-28-18-24-17-26-28)27-13-21(32-16-19-7-4-5-11-25-19)14-29(23(31)15-27)20-8-2-1-3-9-20/h4-5,7,11,17-18,20-21H,1-3,6,8-10,12-16H2
• InChIKey: VOQNAUHUBULFPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.414843
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6974715
• LogD (pH = 7.4): 0.705749
• Log P: 0.70585555
• 摩尔折射率: 130.6827 cm^3
• 极化性: 46.099987 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.44
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 8