1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 348816
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)CN(CC(C1)OCc1cnccc1)Cc1cnccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2cccnc2)CN(CC1=O)Cc1cccnc1)C
• InChI: InChI=1S/C21H28N4O2/c1-17(2)11-25-14-20(27-16-19-6-4-8-23-10-19)13-24(15-21(25)26)12-18-5-3-7-22-9-18/h3-10,17,20H,11-16H2,1-2H3
• InChIKey: SBNNATCWANTPPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 1-isobutyl-6-(3-pyridinylmethoxy)-4-(3-pyridinylmethyl)-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): 0.4758132
• LogD (pH = 7.4): 1.373194
• Log P: 1.4077334
• 摩尔折射率: 105.0886 cm^3
• 极化性: 41.07173 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -0.48
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6