methyl 3-{4-[2-(2,6-difluorophenyl)acetyl]-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl}propanoate

• ChemBase编号: 658704
• 分子式: C23H25F2N3O5
• 平均质量: 461.4585064
• 单一同位素质量: 461.17622736
• SMILES: N1(C(=O)Cc2c(F)cccc2F)CC(=O)N(CC(C1)OCc1ccncc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2ccncc2)CN(CC1=O)C(=O)Cc1c(F)cccc1F
• InChI: InChI=1S/C23H25F2N3O5/c1-32-23(31)7-10-27-12-17(33-15-16-5-8-26-9-6-16)13-28(14-22(27)30)21(29)11-18-19(24)3-2-4-20(18)25/h2-6,8-9,17H,7,10-15H2,1H3
• InChIKey: XADZWBQPFIGXLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{4-[2-(2,6-difluorophenyl)acetyl]-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl}propanoate
• IUPAC传统名: methyl 3-{4-[2-(2,6-difluorophenyl)acetyl]-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl}propanoate
• 别名: methyl 3-[4-[(2,6-difluorophenyl)acetyl]-2-oxo-6-(4-pyridinylmethoxy)-1,4-diazepan-1-yl]propanoate

理论计算性质

JChem

• Acid pKa: 19.443043
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.75973016
• LogD (pH = 7.4): 0.86262673
• Log P: 0.86415774
• 摩尔折射率: 113.8677 cm^3
• 极化性: 43.766346 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.9
• LOG S: -2.78
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 8