methyl 3-[(2,3-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: 375368
• 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(c(F)ccc1)F)CC2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)Cc1cccc(c1F)F
• InChI: InChI=1S/C24H28F2N2O5/c1-31-24(30)22-19-8-9-27(14-16-5-4-7-18(25)23(16)26)10-11-28(19)21(29)13-20(22)33-15-17-6-2-3-12-32-17/h4-5,7,13,17H,2-3,6,8-12,14-15H2,1H3
• InChIKey: PEMMJHKQXRPNLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2,3-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-[(2,3-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-(2,3-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): 1.4245368
• LogD (pH = 7.4): 2.3506374
• Log P: 2.3940117
• 摩尔折射率: 120.2409 cm^3
• 极化性: 45.131424 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: 3.25
• LOG S: -3.51
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6