6-(benzyloxy)-1-cyclohexyl-4-(dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 658966
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ccccc2)C2CCCCC2)c(onc1C)C
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccc1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C24H31N3O4/c1-17-23(18(2)31-25-17)24(29)26-13-21(30-16-19-9-5-3-6-10-19)14-27(22(28)15-26)20-11-7-4-8-12-20/h3,5-6,9-10,20-21H,4,7-8,11-16H2,1-2H3
• InChIKey: JDDBQGIXRVMQLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-1-cyclohexyl-4-(dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-1-cyclohexyl-4-(dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-1-cyclohexyl-4-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.401997
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.450109
• LogD (pH = 7.4): 2.450118
• Log P: 2.4501183
• 摩尔折射率: 118.1847 cm^3
• 极化性: 44.834824 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.3
• LOG S: -3.73
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5