1-cyclohexyl-4-(2,5-difluorobenzoyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 492957
• 分子式: C24H27F2N3O3
• 平均质量: 443.4862864
• 单一同位素质量: 443.20204818
• SMILES: N1(C(=O)c2c(ccc(c2)F)F)CC(=O)N(CC(C1)OCc1ccncc1)C1CCCCC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)C1CCCCC1)F
• InChI: InChI=1S/C24H27F2N3O3/c25-18-6-7-22(26)21(12-18)24(31)28-13-20(32-16-17-8-10-27-11-9-17)14-29(23(30)15-28)19-4-2-1-3-5-19/h6-12,19-20H,1-5,13-16H2
• InChIKey: GKETXJCVHAYTNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-(2,5-difluorobenzoyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-(2,5-difluorobenzoyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-(2,5-difluorobenzoyl)-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.402025
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7179453
• LogD (pH = 7.4): 2.8208418
• Log P: 2.8223727
• 摩尔折射率: 115.2774 cm^3
• 极化性: 43.80451 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: 4.16
• LOG S: -4.01
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5