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

• ChemBase编号: 689658
• 分子式: C25H30N2O5
• 平均质量: 438.5161
• 单一同位素质量: 438.21547207
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C1CCOCC1)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)C1CCOCC1
• InChI: InChI=1S/C25H30N2O5/c1-30-25(29)24-21-6-9-26(19-7-12-31-13-8-19)10-11-27(21)23(28)16-22(24)32-20-14-17-4-2-3-5-18(17)15-20/h2-5,16,19-20H,6-15H2,1H3
• InChIKey: JQQCHBZOJHXKCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-(oxan-4-yl)-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-(oxan-4-yl)-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)-7-oxo-3-(tetrahydro-2H-pyran-4-yl)-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): -0.84266347
• LogD (pH = 7.4): 0.9178158
• Log P: 1.5949531
• 摩尔折射率: 123.1627 cm^3
• 极化性: 46.662064 Å^3
• 极化表面积: 68.31 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: 6
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.44
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4