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

• ChemBase编号: 524994
• 分子式: C25H23F2N3O5
• 平均质量: 483.4640264
• 单一同位素质量: 483.16057729
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1c(ccc(c1)F)F)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)Cc1cc(F)ccc1F
• InChI: InChI=1S/C25H23F2N3O5/c1-34-25(33)24-20-7-9-29(22(31)13-16-12-17(26)5-6-19(16)27)10-11-30(20)23(32)14-21(24)35-15-18-4-2-3-8-28-18/h2-6,8,12,14H,7,9-11,13,15H2,1H3
• InChIKey: XAVSKZAXOXVRAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(2,5-difluorophenyl)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[2-(2,5-difluorophenyl)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(2,5-difluorophenyl)acetyl]-7-oxo-9-(2-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): 1.4480134
• LogD (pH = 7.4): 1.4557877
• Log P: 1.4558877
• 摩尔折射率: 123.6992 cm^3
• 极化性: 46.207684 Å^3
• 极化表面积: 89.04 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: 3.27
• LOG S: -4.89
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 6