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

• ChemBase编号: 441735
• 分子式: C19H18N4O5S2
• 平均质量: 446.50002
• 单一同位素质量: 446.0718617
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1nsnc1)CC2)OCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)c1nsnc1
• InChI: InChI=1S/C19H18N4O5S2/c1-27-19(26)17-14-4-5-22(18(25)13-10-20-30-21-13)6-7-23(14)16(24)9-15(17)28-11-12-3-2-8-29-12/h2-3,8-10H,4-7,11H2,1H3
• InChIKey: YEOVRQCTOGTNQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(1,2,5-thiadiazole-3-carbonyl)-9-(thiophen-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-3-(1,2,5-thiadiazole-3-carbonyl)-9-(thiophen-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-(1,2,5-thiadiazol-3-ylcarbonyl)-9-(2-thienylmethoxy)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0077024
• LogD (pH = 7.4): 1.0077024
• Log P: 1.0077024
• 摩尔折射率: 113.1882 cm^3
• 极化性: 41.42071 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.45
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 5