1-cyclohexyl-4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 400740
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: N1(C(=O)C2Oc3c(OC2)cccc3)CC(=O)N(CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CC(OCc2cccnc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C26H31N3O5/c30-25-16-28(26(31)24-18-33-22-10-4-5-11-23(22)34-24)14-21(32-17-19-7-6-12-27-13-19)15-29(25)20-8-2-1-3-9-20/h4-7,10-13,20-21,24H,1-3,8-9,14-18H2
• InChIKey: ZNHSIPLMPTWYSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 12.600288
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0223105
• LogD (pH = 7.4): 2.08163
• Log P: 2.082458
• 摩尔折射率: 124.3757 cm^3
• 极化性: 48.945484 Å^3
• 极化表面积: 81.2 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: 6
• 质子供体: 0
• Log P: 4.8
• LOG S: -2.7
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 5