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

• ChemBase编号: 526176
• 分子式: C23H27N3O6
• 平均质量: 441.47698
• 单一同位素质量: 441.1899856
• SMILES: N1(C(=O)c2c(OC)cccc2)CC(=O)N(CC(C1)OCc1ccncc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2ccncc2)CN(CC1=O)C(=O)c1ccccc1OC
• InChI: InChI=1S/C23H27N3O6/c1-30-20-6-4-3-5-19(20)23(29)26-14-18(32-16-17-7-10-24-11-8-17)13-25(21(27)15-26)12-9-22(28)31-2/h3-8,10-11,18H,9,12-16H2,1-2H3
• InChIKey: WBYBBUPPTKZTJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.430649
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.33648965
• LogD (pH = 7.4): 0.43938622
• Log P: 0.44091722
• 摩尔折射率: 115.8467 cm^3
• 极化性: 44.790157 Å^3
• 极化表面积: 98.27 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: 7
• 质子供体: 0
• Log P: 2.68
• LOG S: -1.44
• 极化表面积: 98.27 Å^2
• 可自由旋转的化学键: 7