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

• ChemBase编号: 495390
• 分子式: C23H26ClN3O6
• 平均质量: 475.92204
• 单一同位素质量: 475.15101325
• SMILES: N1(C(=O)COc2c(Cl)cccc2)CC(=O)N(CC(C1)OCc1ccncc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2ccncc2)CN(CC1=O)C(=O)COc1ccccc1Cl
• InChI: InChI=1S/C23H26ClN3O6/c1-31-23(30)8-11-26-12-18(32-15-17-6-9-25-10-7-17)13-27(14-21(26)28)22(29)16-33-20-5-3-2-4-19(20)24/h2-7,9-10,18H,8,11-16H2,1H3
• InChIKey: WUUIRJBSCHGTNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.474686
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7609347
• LogD (pH = 7.4): 0.8638313
• Log P: 0.8653623
• 摩尔折射率: 119.4799 cm^3
• 极化性: 46.935482 Å^3
• 极化表面积: 98.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.88
• LOG S: -2.31
• 极化表面积: 98.27 Å^2
• 可自由旋转的化学键: 9