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

• ChemBase编号: 464902
• 分子式: C23H27F2N3O3
• 平均质量: 431.4755864
• 单一同位素质量: 431.20204818
• SMILES: N1(C(=O)Cc2c(c(F)ccc2)F)CC(=O)N(CC(C1)OCc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccn2)CN(CC1=O)C(=O)Cc1cccc(c1F)F)C
• InChI: InChI=1S/C23H27F2N3O3/c1-16(2)11-27-12-19(31-15-18-7-3-4-9-26-18)13-28(14-22(27)30)21(29)10-17-6-5-8-20(24)23(17)25/h3-9,16,19H,10-15H2,1-2H3
• InChIKey: MBJSOWGPBWFETP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.445738
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3209038
• LogD (pH = 7.4): 2.3289392
• Log P: 2.3290427
• 摩尔折射率: 111.5366 cm^3
• 极化性: 42.891468 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.81
• LOG S: -3.7
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6