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

• ChemBase编号: 424892
• 分子式: C24H25N5O5S
• 平均质量: 495.5508
• 单一同位素质量: 495.15763993
• SMILES: c1(nc(c(o1)C)CNC(=O)C1=NN(C(=O)CC1)C)c1c(NS(=O)(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)NCc1nc(oc1C)c1ccccc1NS(=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)18-10-6-7-11-19(18)28-35(32,33)15-17-8-4-3-5-9-17/h3-11,28H,12-15H2,1-2H3,(H,25,31)
• InChIKey: KICCTPCRQNJFGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[5-methyl-2-(2-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-(2-phenylmethanesulfonamidophenyl)-1,3-oxazol-4-yl]methyl}-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: N-[(2-{2-[(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: 7.4406424
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3952867
• LogD (pH = 7.4): 1.1613978
• Log P: 1.3996736
• 摩尔折射率: 139.2486 cm^3
• 极化性: 50.440353 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: -6.18
• 极化表面积: 133.97 Å^2
• 可自由旋转的化学键: 7