methyl 7-oxo-3-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 315034
• 分子式: C25H29N3O7
• 平均质量: 483.51366
• 单一同位素质量: 483.20055028
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CN1C(=O)OCC1)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C25H29N3O7/c1-33-24(31)23-19-9-10-26(22(30)17-27-13-15-35-25(27)32)11-12-28(19)21(29)16-20(23)34-14-5-8-18-6-3-2-4-7-18/h2-4,6-7,16H,5,8-15,17H2,1H3
• InChIKey: LPPXKSSPJPZZMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.371908
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.77173346
• LogD (pH = 7.4): 0.77173346
• Log P: 0.77173346
• 摩尔折射率: 127.9344 cm^3
• 极化性: 48.44645 Å^3
• 极化表面积: 105.69 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: 2.28
• LOG S: -3.39
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 8