methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-(4-methyl-1,3-oxazole-5-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 352151
• 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)c1c(nco1)C)CC2)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)C(=O)c1ocnc1C
• InChI: InChI=1S/C25H25N3O6/c1-15-23(33-14-26-15)24(30)27-8-7-19-22(25(31)32-2)20(13-21(29)28(19)10-9-27)34-18-11-16-5-3-4-6-17(16)12-18/h3-6,13-14,18H,7-12H2,1-2H3
• InChIKey: MVKHBKMQBCAGGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-(4-methyl-1,3-oxazole-5-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-(4-methyl-1,3-oxazole-5-carbonyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.70809835
• LogD (pH = 7.4): 0.7080985
• Log P: 0.7080985
• 摩尔折射率: 124.8073 cm^3
• 极化性: 46.220066 Å^3
• 极化表面积: 102.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.32
• LOG S: -4.04
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 4