methyl 3-[2-(4-chlorophenoxy)acetyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 413883
• 分子式: C25H24ClN3O6
• 平均质量: 497.92756
• 单一同位素质量: 497.13536318
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)COc1ccc(Cl)cc1)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)C(=O)COc1ccc(cc1)Cl
• InChI: InChI=1S/C25H24ClN3O6/c1-33-25(32)24-20-8-10-28(23(31)16-34-19-6-4-18(26)5-7-19)11-12-29(20)22(30)13-21(24)35-15-17-3-2-9-27-14-17/h2-7,9,13-14H,8,10-12,15-16H2,1H3
• InChIKey: IFDLCQLRECXCOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(4-chlorophenoxy)acetyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[2-(4-chlorophenoxy)acetyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(4-chlorophenoxy)acetyl]-7-oxo-9-(3-pyridinylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 16.571236
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3158827
• LogD (pH = 7.4): 1.3748012
• Log P: 1.3756204
• 摩尔折射率: 129.8336 cm^3
• 极化性: 49.360195 Å^3
• 极化表面积: 98.27 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: 7
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.81
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 7