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

• ChemBase编号: 595418
• 分子式: C30H38N4O3
• 平均质量: 502.64772
• 单一同位素质量: 502.2943911
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(=O)N(CC(C1)OCc1ccccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccc1)Cc1c(=O)n(n(c1C)C)c1ccccc1
• InChI: InChI=1S/C30H38N4O3/c1-23-28(30(36)34(31(23)2)26-16-10-5-11-17-26)20-32-18-27(37-22-24-12-6-3-7-13-24)19-33(29(35)21-32)25-14-8-4-9-15-25/h3,5-7,10-13,16-17,25,27H,4,8-9,14-15,18-22H2,1-2H3
• InChIKey: HQEYTXNGFDICHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0577517
• LogD (pH = 7.4): 3.3921857
• Log P: 3.5259008
• 摩尔折射率: 146.3471 cm^3
• 极化性: 56.39744 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.19
• LOG S: -3.02
• 极化表面积: 59.71 Å^2
• 可自由旋转的化学键: 7