methyl 7-oxo-3-(6-oxo-1,4,5,6-tetrahydropyridazine-3-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: 787544
• 分子式: C22H24N4O6S
• 平均质量: 472.51416
• 单一同位素质量: 472.14165551
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1=NNC(=O)CC1)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C22H24N4O6S/c1-31-22(30)20-16-6-8-25(21(29)15-4-5-18(27)24-23-15)9-10-26(16)19(28)13-17(20)32-11-7-14-3-2-12-33-14/h2-3,12-13H,4-11H2,1H3,(H,24,27)
• InChIKey: JCOCXRAIYKASTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(6-oxo-1,4,5,6-tetrahydropyridazine-3-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-(6-oxo-4,5-dihydro-1H-pyridazine-3-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-[(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-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

• Acid pKa: 11.642282
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4345271
• LogD (pH = 7.4): 0.4345054
• Log P: 0.43452743
• 摩尔折射率: 121.4975 cm^3
• 极化性: 45.366264 Å^3
• 极化表面积: 117.61 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: 7
• 质子供体: 1
• Log P: 1.61
• LOG S: -4.61
• 极化表面积: 119.3 Å^2
• 可自由旋转的化学键: 6