6-(benzyloxy)-1-cyclohexyl-4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1,4-diazepan-2-one

• ChemBase编号: 755331
• 分子式: C26H36N4O3
• 平均质量: 452.58904
• 单一同位素质量: 452.27874103
• SMILES: N1(C(=O)CN(C(=O)CCc2c([nH]nc2C)C)CC(C1)OCc1ccccc1)C1CCCCC1
• Canonical SMILES: O=C(N1CC(OCc2ccccc2)CN(C(=O)C1)C1CCCCC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C26H36N4O3/c1-19-24(20(2)28-27-19)13-14-25(31)29-15-23(33-18-21-9-5-3-6-10-21)16-30(26(32)17-29)22-11-7-4-8-12-22/h3,5-6,9-10,22-23H,4,7-8,11-18H2,1-2H3,(H,27,28)
• InChIKey: KKSAZTGSDZUFIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-1-cyclohexyl-4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-1-cyclohexyl-4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-1-cyclohexyl-4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1,4-diazepan-2-one

理论计算性质

JChem

• LogD (pH = 7.4): 2.8144476
• Log P: 2.8144908
• 摩尔折射率: 129.0825 cm^3
• 极化性: 49.527878 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.194369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8110642

Provided by Chembridge

• Log P: 4.28
• LOG S: -5.08
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1