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

• ChemBase编号: 579517
• 分子式: C25H25N3O6
• 平均质量: 463.4825
• 单一同位素质量: 463.17433554
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)COc1ccccc1)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)COc1ccccc1
• InChI: InChI=1S/C25H25N3O6/c1-32-25(31)24-20-10-12-27(23(30)17-33-19-8-3-2-4-9-19)13-14-28(20)22(29)15-21(24)34-16-18-7-5-6-11-26-18/h2-9,11,15H,10,12-14,16-17H2,1H3
• InChIKey: GMYFNOQFYQIMBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(2-phenoxyacetyl)-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-3-(2-phenoxyacetyl)-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-(phenoxyacetyl)-9-(2-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): 0.84517336
• LogD (pH = 7.4): 0.85294753
• Log P: 0.8530476
• 摩尔折射率: 124.5066 cm^3
• 极化性: 47.45795 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: 1.75
• LOG S: -3.46
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 7