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

• ChemBase编号: 833701
• 分子式: C24H23F2N3O4
• 平均质量: 455.4539264
• 单一同位素质量: 455.16566267
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(c(F)ccc1)F)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1cccc(c1F)F
• InChI: InChI=1S/C24H23F2N3O4/c1-32-24(31)22-19-7-9-28(14-17-5-2-6-18(25)23(17)26)10-11-29(19)21(30)12-20(22)33-15-16-4-3-8-27-13-16/h2-6,8,12-13H,7,9-11,14-15H2,1H3
• InChIKey: VGMUUIHFRKKVQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2,3-difluorophenyl)methyl]-7-oxo-9-(pyridin-3-ylmethoxy)-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]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2,3-difluorobenzyl)-7-oxo-9-(3-pyridinylmethoxy)-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): 1.008442
• LogD (pH = 7.4): 1.9934613
• Log P: 2.0376549
• 摩尔折射率: 119.8409 cm^3
• 极化性: 44.615253 Å^3
• 极化表面积: 71.97 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: 2.73
• LOG S: -3.33
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6