methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 448391
• 分子式: C25H29F3N2O5
• 平均质量: 494.5033696
• 单一同位素质量: 494.2028567
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(C(F)(F)F)cccc1)CC2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H29F3N2O5/c1-33-24(32)23-20-9-10-29(15-17-6-2-3-8-19(17)25(26,27)28)11-12-30(20)22(31)14-21(23)35-16-18-7-4-5-13-34-18/h2-3,6,8,14,18H,4-5,7,9-13,15-16H2,1H3
• InChIKey: LBGJSUPOYNDCFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-(tetrahydro-2H-pyran-2-ylmethoxy)-3-[2-(trifluoromethyl)benzyl]-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): 1.4880611
• LogD (pH = 7.4): 2.8441508
• Log P: 2.9864564
• 摩尔折射率: 125.7818 cm^3
• 极化性: 46.80952 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.01
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6