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

• ChemBase编号: 563268
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(=O)N(CC(C1)OCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccc2)CN(CC1=O)Cc1c(=O)n(n(c1C)C)c1ccccc1)C
• InChI: InChI=1S/C28H36N4O3/c1-21(2)15-31-17-25(35-20-23-11-7-5-8-12-23)16-30(19-27(31)33)18-26-22(3)29(4)32(28(26)34)24-13-9-6-10-14-24/h5-14,21,25H,15-20H2,1-4H3
• InChIKey: KAPTTWWBVNMQDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1-isobutyl-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): 1.5849342
• LogD (pH = 7.4): 2.858411
• Log P: 2.9709334
• 摩尔折射率: 139.0771 cm^3
• 极化性: 53.442482 Å^3
• 极化表面积: 56.33 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: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -2.36
• 极化表面积: 59.71 Å^2
• 可自由旋转的化学键: 7