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

• ChemBase编号: 329309
• 分子式: C23H26FN3O5
• 平均质量: 443.4680432
• 单一同位素质量: 443.18564917
• SMILES: N1(C(=O)Cc2c(F)cccc2)CC(=O)N(CC(C1)OCc1ccncc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2ccncc2)CN(CC1=O)C(=O)Cc1ccccc1F
• InChI: InChI=1S/C23H26FN3O5/c1-31-23(30)8-11-26-13-19(32-16-17-6-9-25-10-7-17)14-27(15-22(26)29)21(28)12-18-4-2-3-5-20(18)24/h2-7,9-10,19H,8,11-16H2,1H3
• InChIKey: SHPVJANRXISELS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{4-[2-(2-fluorophenyl)acetyl]-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl}propanoate
• IUPAC传统名: methyl 3-{4-[2-(2-fluorophenyl)acetyl]-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl}propanoate
• 别名: methyl 3-[4-[(2-fluorophenyl)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): 0.61702824
• LogD (pH = 7.4): 0.7199248
• Log P: 0.7214558
• 摩尔折射率: 113.6513 cm^3
• 极化性: 44.011868 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: 3.76
• LOG S: -2.53
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 8