4-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 492262
• 分子式: C28H37N3O5
• 平均质量: 495.61048
• 单一同位素质量: 495.2733213
• SMILES: N1(C(=O)CN(CC(C1)OCc1ccncc1)CC(Cc1cc2c(OCO2)cc1)C)CC1CCOCC1
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CC(OCc2ccncc2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C28H37N3O5/c1-21(12-24-2-3-26-27(13-24)36-20-35-26)14-30-16-25(34-19-23-4-8-29-9-5-23)17-31(28(32)18-30)15-22-6-10-33-11-7-22/h2-5,8-9,13,21-22,25H,6-7,10-12,14-20H2,1H3
• InChIKey: KWTNHTQROCMIEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-6-(4-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.33086386
• LogD (pH = 7.4): 2.0928097
• Log P: 2.5243256
• 摩尔折射率: 136.3893 cm^3
• 极化性: 53.54106 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.76
• LOG S: -1.05
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 9