methyl 3-[2-(2,3-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: 391302
• 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(c(F)ccc1)F)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C25H23F2N3O5/c1-34-25(33)23-19-8-10-29(21(31)13-16-5-4-7-18(26)24(16)27)11-12-30(19)22(32)14-20(23)35-15-17-6-2-3-9-28-17/h2-7,9,14H,8,10-13,15H2,1H3
• InChIKey: UTHJZCYDPQZMFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(2,3-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-(2,3-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-[(2,3-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: 46.205223 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: 3.2
• LOG S: -4.85
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 6