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

• ChemBase编号: 442511
• 分子式: C24H25F2N3O4S
• 平均质量: 489.5348064
• 单一同位素质量: 489.15338374
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(c(F)ccc1)F)CC2)OCCc1c(ncs1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2scnc2C)cc(=O)n2c1CCN(CC2)Cc1cccc(c1F)F
• InChI: InChI=1S/C24H25F2N3O4S/c1-15-20(34-14-27-15)7-11-33-19-12-21(30)29-10-9-28(8-6-18(29)22(19)24(31)32-2)13-16-4-3-5-17(25)23(16)26/h3-5,12,14H,6-11,13H2,1-2H3
• InChIKey: SYOHAEZONAWCMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2,3-difluorophenyl)methyl]-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-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-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2,3-difluorobenzyl)-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-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): 1.4958606
• LogD (pH = 7.4): 2.4232006
• Log P: 2.466591
• 摩尔折射率: 126.4472 cm^3
• 极化性: 46.881313 Å^3
• 极化表面积: 71.97 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: 3.35
• LOG S: -4.35
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7