6-(benzyloxy)-1-cyclohexyl-4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-1,4-diazepan-2-one

• ChemBase编号: 832277
• 分子式: C30H36N2O4
• 平均质量: 488.61784
• 单一同位素质量: 488.26750764
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)CC(=O)N(CC(C1)OCc1ccccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccc1)C(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C30H36N2O4/c1-30(2,35)18-17-23-13-15-25(16-14-23)29(34)31-19-27(36-22-24-9-5-3-6-10-24)20-32(28(33)21-31)26-11-7-4-8-12-26/h3,5-6,9-10,13-16,26-27,35H,4,7-8,11-12,19-22H2,1-2H3
• InChIKey: QJOWZZZFFWTYOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-1-cyclohexyl-4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-1-cyclohexyl-4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-1-cyclohexyl-4-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 13.709583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.158287
• LogD (pH = 7.4): 4.158287
• Log P: 4.158287
• 摩尔折射率: 138.5063 cm^3
• 极化性: 54.01045 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 4.79
• LOG S: -6.88
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7