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

• ChemBase编号: 433031
• 分子式: C22H21N5O4S2
• 平均质量: 483.56324
• 单一同位素质量: 483.10349618
• SMILES: c1(nc(c(o1)C)CNC(=O)c1c(nns1)C)c1c(NS(=O)(=O)Cc2ccccc2)cccc1
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1snnc1C)c1ccccc1NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C22H21N5O4S2/c1-14-20(32-27-25-14)21(28)23-12-19-15(2)31-22(24-19)17-10-6-7-11-18(17)26-33(29,30)13-16-8-4-3-5-9-16/h3-11,26H,12-13H2,1-2H3,(H,23,28)
• InChIKey: VSSSUJVPRVFQLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[5-methyl-2-(2-phenylmethanesulfonamidophenyl)-1,3-oxazol-4-yl]methyl}-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-{[5-methyl-2-(2-phenylmethanesulfonamidophenyl)-1,3-oxazol-4-yl]methyl}-1,2,3-thiadiazole-5-carboxamide
• 别名: N-[(2-{2-[(benzylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-4-methyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.440056
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1176858
• LogD (pH = 7.4): 1.8833305
• Log P: 2.122079
• 摩尔折射率: 135.1774 cm^3
• 极化性: 48.131824 Å^3
• 极化表面积: 127.08 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: 2.24
• LOG S: -5.68
• 极化表面积: 127.08 Å^2
• 可自由旋转的化学键: 7