methyl 3-[(2,6-difluorophenyl)methyl]-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 356387
• 分子式: C24H28F2N2O5
• 平均质量: 462.4863264
• 单一同位素质量: 462.19662845
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(F)cccc1F)CC2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)Cc1c(F)cccc1F
• InChI: InChI=1S/C24H28F2N2O5/c1-31-24(30)23-20-8-9-27(14-17-18(25)6-4-7-19(17)26)10-11-28(20)22(29)13-21(23)33-15-16-5-2-3-12-32-16/h4,6-7,13,16H,2-3,5,8-12,14-15H2,1H3
• InChIKey: ZUXYKZQTCQMWKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2,6-difluorophenyl)methyl]-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(2,6-difluorophenyl)methyl]-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2,6-difluorobenzyl)-7-oxo-9-(tetrahydro-2H-pyran-2-ylmethoxy)-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): 1.5667975
• LogD (pH = 7.4): 2.3637729
• Log P: 2.3940117
• 摩尔折射率: 120.2409 cm^3
• 极化性: 45.13337 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.18
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6