1-cyclohexyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 350193
• 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)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1cccnc1)Cc1c(F)cccc1F
• InChI: InChI=1S/C24H29F2N3O2/c25-22-9-4-10-23(26)21(22)15-28-13-20(31-17-18-6-5-11-27-12-18)14-29(24(30)16-28)19-7-2-1-3-8-19/h4-6,9-12,19-20H,1-3,7-8,13-17H2
• InChIKey: ZCFBPHOMGBFVLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-(2,6-difluorobenzyl)-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.1260533
• LogD (pH = 7.4): 3.460038
• Log P: 3.4657772
• 摩尔折射率: 114.9483 cm^3
• 极化性: 44.267704 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
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 4.96
• LOG S: -2.95
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4