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

• ChemBase编号: 354004
• 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)CCn2ncnc2)CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C(N1CC(OCc2cccnc2)CN(C(=O)C1)C1CCCCC1)CCn1cncn1
• InChI: InChI=1S/C22H30N6O3/c29-21(8-10-27-17-24-16-25-27)26-12-20(31-15-18-5-4-9-23-11-18)13-28(22(30)14-26)19-6-2-1-3-7-19/h4-5,9,11,16-17,19-20H,1-3,6-8,10,12-15H2
• InChIKey: HMGNZMSCPBAROJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.414804
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.27533194
• LogD (pH = 7.4): 0.33489406
• Log P: 0.33572245
• 摩尔折射率: 126.4499 cm^3
• 极化性: 44.264126 Å^3
• 极化表面积: 93.45 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: 7
• 质子供体: 0
• Log P: 2.65
• LOG S: -1.52
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 7