methyl 3-[4-(2-fluorobenzoyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate

• ChemBase编号: 494557
• 分子式: C22H24FN3O5
• 平均质量: 429.4414632
• 单一同位素质量: 429.1699991
• SMILES: N1(C(=O)c2c(F)cccc2)CC(=O)N(CC(C1)OCc1ccncc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2ccncc2)CN(CC1=O)C(=O)c1ccccc1F
• InChI: InChI=1S/C22H24FN3O5/c1-30-21(28)8-11-25-12-17(31-15-16-6-9-24-10-7-16)13-26(14-20(25)27)22(29)18-4-2-3-5-19(18)23/h2-7,9-10,17H,8,11-15H2,1H3
• InChIKey: OOSSXMDSUJQLFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.430643
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6368629
• LogD (pH = 7.4): 0.73975945
• Log P: 0.7412904
• 摩尔折射率: 109.5999 cm^3
• 极化性: 41.97902 Å^3
• 极化表面积: 89.04 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: 6
• 质子供体: 0
• Log P: 2.68
• LOG S: -1.86
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 7