1-cyclohexyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 346826
• 分子式: C24H29F2N3O2
• 平均质量: 429.5027664
• 单一同位素质量: 429.22278362
• SMILES: N1(C(=O)CN(Cc2c(F)cccc2F)CC(C1)OCc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccn1)Cc1c(F)cccc1F
• InChI: InChI=1S/C24H29F2N3O2/c25-22-10-6-11-23(26)21(22)15-28-13-20(31-17-18-7-4-5-12-27-18)14-29(24(30)16-28)19-8-2-1-3-9-19/h4-7,10-12,19-20H,1-3,8-9,13-17H2
• InChIKey: SYCDRJPROHVPPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-(2,6-difluorobenzyl)-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2841654
• LogD (pH = 7.4): 3.54277
• Log P: 3.547249
• 摩尔折射率: 114.4261 cm^3
• 极化性: 44.2688 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.96
• LOG S: -3.24
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6