4-[2-(2,5-difluorophenyl)acetyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 633095
• 分子式: C27H27F2N3O4
• 平均质量: 495.5177864
• 单一同位素质量: 495.1969628
• SMILES: N1(C(=O)Cc2c(ccc(c2)F)F)CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)Cc1cc(F)ccc1F
• InChI: InChI=1S/C27H27F2N3O4/c1-35-23-7-4-19(5-8-23)14-31-15-24(36-18-20-3-2-10-30-13-20)16-32(17-27(31)34)26(33)12-21-11-22(28)6-9-25(21)29/h2-11,13,24H,12,14-18H2,1H3
• InChIKey: PILQNUPYIWNMLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,5-difluorophenyl)acetyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[2-(2,5-difluorophenyl)acetyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(2,5-difluorophenyl)acetyl]-1-(4-methoxybenzyl)-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.400928
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.509922
• LogD (pH = 7.4): 2.5692441
• Log P: 2.5700696
• 摩尔折射率: 129.3904 cm^3
• 极化性: 49.466396 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.85
• LOG S: -3.94
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7