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

• ChemBase编号: 383402
• 分子式: C24H25N5O5S
• 平均质量: 495.5508
• 单一同位素质量: 495.15763993
• SMILES: S(=O)(=O)(Nc1ccc(c2nc(c(o2)C)CNC(=O)C2=NN(C(=O)CC2)C)cc1)Cc1ccccc1
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)NCc1nc(oc1C)c1ccc(cc1)NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C24H25N5O5S/c1-16-21(14-25-23(31)20-12-13-22(30)29(2)27-20)26-24(34-16)18-8-10-19(11-9-18)28-35(32,33)15-17-6-4-3-5-7-17/h3-11,28H,12-15H2,1-2H3,(H,25,31)
• InChIKey: BDLNBEMZEYHPSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.711233
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3994315
• LogD (pH = 7.4): 1.3813766
• Log P: 1.3996736
• 摩尔折射率: 139.2486 cm^3
• 极化性: 50.435604 Å^3
• 极化表面积: 133.97 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: 2
• Log P: 2.35
• LOG S: -6.3
• 极化表面积: 133.97 Å^2
• 可自由旋转的化学键: 7