1-cyclohexyl-6-hydroxy-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-2-one

• ChemBase编号: 576422
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(=O)CN(Cc2cc3c(c(c2)OC)OCO3)CC(C1)O)C1CCCCC1
• Canonical SMILES: COc1cc(CN2CC(O)CN(C(=O)C2)C2CCCCC2)cc2c1OCO2
• InChI: InChI=1S/C20H28N2O5/c1-25-17-7-14(8-18-20(17)27-13-26-18)9-21-10-16(23)11-22(19(24)12-21)15-5-3-2-4-6-15/h7-8,15-16,23H,2-6,9-13H2,1H3
• InChIKey: LSSIJDNSKQCOLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-6-hydroxy-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-6-hydroxy-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-6-hydroxy-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.495263
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8518842
• LogD (pH = 7.4): 1.477751
• Log P: 1.4960083
• 摩尔折射率: 99.5387 cm^3
• 极化性: 39.33785 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.21
• LOG S: -1.57
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 3