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

• ChemBase编号: 426018
• 分子式: C21H21N3O5S2
• 平均质量: 459.53854
• 单一同位素质量: 459.09226279
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ncsc1)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)c1cscn1
• InChI: InChI=1S/C21H21N3O5S2/c1-28-21(27)19-16-4-6-23(20(26)15-12-30-13-22-15)7-8-24(16)18(25)11-17(19)29-9-5-14-3-2-10-31-14/h2-3,10-13H,4-9H2,1H3
• InChIKey: OYNCHRSKERAEJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(1,3-thiazole-4-carbonyl)-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 7-oxo-3-(1,3-thiazole-4-carbonyl)-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-(1,3-thiazol-4-ylcarbonyl)-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): 1.5727043
• LogD (pH = 7.4): 1.5727047
• Log P: 1.5727047
• 摩尔折射率: 118.4858 cm^3
• 极化性: 43.948135 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: 1.47
• LOG S: -4.32
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 6