4-(but-2-ynoyl)-1-cyclohexyl-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 502542
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)CN(C(=O)C#CC)CC(C1)OCc1ccncc1)C1CCCCC1
• Canonical SMILES: CC#CC(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C21H27N3O3/c1-2-6-20(25)23-13-19(27-16-17-9-11-22-12-10-17)14-24(21(26)15-23)18-7-4-3-5-8-18/h9-12,18-19H,3-5,7-8,13-16H2,1H3
• InChIKey: VWYAZBWUZZLZMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(but-2-ynoyl)-1-cyclohexyl-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(but-2-ynoyl)-1-cyclohexyl-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(2-butynoyl)-1-cyclohexyl-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• 极化性: 39.455944 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
• Acid pKa: 18.379091
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8201125
• LogD (pH = 7.4): 1.923009
• Log P: 1.92454
• 摩尔折射率: 102.8152 cm^3

Provided by Chembridge

• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.12