1-methyl-N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 502996
• 分子式: C26H27N5O5
• 平均质量: 489.52308
• 单一同位素质量: 489.20121899
• SMILES: c1(nc(c(o1)C)CNC(=O)C1=NN(C(=O)CC1)C)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)C1=NN(C(=O)CC1)C)CCOc1ccccc1
• InChI: InChI=1S/C26H27N5O5/c1-17-22(16-27-25(34)21-12-13-24(33)31(2)30-21)29-26(36-17)19-10-6-7-11-20(19)28-23(32)14-15-35-18-8-4-3-5-9-18/h3-11H,12-16H2,1-2H3,(H,27,34)(H,28,32)
• InChIKey: CLFQXDPKIFKKOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: 1-methyl-N-[(5-methyl-2-{2-[(3-phenoxypropanoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.362468
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1414955
• LogD (pH = 7.4): 2.1414943
• Log P: 2.1414988
• 摩尔折射率: 143.3535 cm^3
• 极化性: 50.680923 Å^3
• 极化表面积: 126.13 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: 7
• 质子供体: 2
• Log P: 1.79
• LOG S: -6.96
• 极化表面积: 126.13 Å^2
• 可自由旋转的化学键: 9