methyl 9-(benzyloxy)-3-{[2-(difluoromethoxy)phenyl]methyl}-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 333557
• 分子式: C26H26F2N2O5
• 平均质量: 484.4918464
• 单一同位素质量: 484.18097838
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(OC(F)F)cccc1)CC2)OCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccc2)cc(=O)n2c1CCN(CC2)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C26H26F2N2O5/c1-33-25(32)24-20-11-12-29(16-19-9-5-6-10-21(19)35-26(27)28)13-14-30(20)23(31)15-22(24)34-17-18-7-3-2-4-8-18/h2-10,15,26H,11-14,16-17H2,1H3
• InChIKey: NHERBVIMSFAREA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(benzyloxy)-3-{[2-(difluoromethoxy)phenyl]methyl}-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(benzyloxy)-3-{[2-(difluoromethoxy)phenyl]methyl}-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(benzyloxy)-3-[2-(difluoromethoxy)benzyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 极化性: 48.08819 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4356403
• LogD (pH = 7.4): 3.6448903
• Log P: 3.7390103
• 摩尔折射率: 128.0371 cm^3

Provided by Chembridge

• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0
• Log P: 4.38
• LOG S: -4.66