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

• ChemBase编号: 448451
• 分子式: C25H27FN2O5S
• 平均质量: 486.5556832
• 单一同位素质量: 486.16247119
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)OC)F)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)Cc1ccc(c(c1)F)OC
• InChI: InChI=1S/C25H27FN2O5S/c1-31-21-6-5-17(14-19(21)26)16-27-9-7-20-24(25(30)32-2)22(15-23(29)28(20)11-10-27)33-12-8-18-4-3-13-34-18/h3-6,13-15H,7-12,16H2,1-2H3
• InChIKey: FEHRFEKZUHHFER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3-fluoro-4-methoxybenzyl)-7-oxo-9-[2-(2-thienyl)ethoxy]-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): 1.762672
• LogD (pH = 7.4): 3.0420845
• Log P: 3.1564965
• 摩尔折射率: 129.9999 cm^3
• 极化性: 48.773384 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.99
• LOG S: -4.21
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7