4-(cyclohex-3-ene-1-carbonyl)-1-cyclohexyl-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 375702
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: N1(C(=O)C2CC=CCC2)CC(=O)N(CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1cccnc1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C24H33N3O3/c28-23-17-26(24(29)20-9-3-1-4-10-20)15-22(30-18-19-8-7-13-25-14-19)16-27(23)21-11-5-2-6-12-21/h1,3,7-8,13-14,20-22H,2,4-6,9-12,15-18H2
• InChIKey: XXVKBBNVQIZOBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.414448
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3742268
• LogD (pH = 7.4): 2.4335496
• Log P: 2.434375
• 摩尔折射率: 116.4929 cm^3
• 极化性: 45.098618 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 4.08
• LOG S: -2.94
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5