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

• ChemBase编号: 828083
• 分子式: C23H28N2O5
• 平均质量: 412.47882
• 单一同位素质量: 412.19982201
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C1CCOCC1)OCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccc2)cc(=O)n2c1CCN(CC2)C1CCOCC1
• InChI: InChI=1S/C23H28N2O5/c1-28-23(27)22-19-7-10-24(18-8-13-29-14-9-18)11-12-25(19)21(26)15-20(22)30-16-17-5-3-2-4-6-17/h2-6,15,18H,7-14,16H2,1H3
• InChIKey: LYOVUDANHYKJCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(benzyloxy)-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-(benzyloxy)-3-(oxan-4-yl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(benzyloxy)-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): -1.2309803
• LogD (pH = 7.4): 0.52949905
• Log P: 1.2066363
• 摩尔折射率: 115.4279 cm^3
• 极化性: 43.860184 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.18
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5