methyl 7-oxo-3-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 402330
• 分子式: C25H28N4O6
• 平均质量: 480.51302
• 单一同位素质量: 480.20088464
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1=NNC(=O)CC1)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C25H28N4O6/c1-34-25(33)23-19-11-12-28(24(32)18-9-10-21(30)27-26-18)13-14-29(19)22(31)16-20(23)35-15-5-8-17-6-3-2-4-7-17/h2-4,6-7,16H,5,8-15H2,1H3,(H,27,30)
• InChIKey: AMMZXNOVQVZDRL-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-(3-phenylpropoxy)-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-(3-phenylpropoxy)-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-(3-phenylpropoxy)-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): 0.96621436
• LogD (pH = 7.4): 0.9661927
• Log P: 0.9662147
• 摩尔折射率: 129.0982 cm^3
• 极化性: 48.46381 Å^3
• 极化表面积: 117.61 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: 7
• 质子供体: 1
• Log P: 2.35
• LOG S: -5.13
• 极化表面积: 119.3 Å^2
• 可自由旋转的化学键: 7