2,5-dimethyl-N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)benzamide

• ChemBase编号: 324475
• 分子式: C23H27N3O4S
• 平均质量: 441.54318
• 单一同位素质量: 441.17222736
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)c2c(ccc(c2)C)C)ccc1)C(C)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)NCc1nc(oc1C)c1cccc(c1)NS(=O)(=O)C(C)C)C
• InChI: InChI=1S/C23H27N3O4S/c1-14(2)31(28,29)26-19-8-6-7-18(12-19)23-25-21(17(5)30-23)13-24-22(27)20-11-15(3)9-10-16(20)4/h6-12,14,26H,13H2,1-5H3,(H,24,27)
• InChIKey: ILGJPVAPZABVEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)benzamide
• IUPAC传统名: 2,5-dimethyl-N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)benzamide
• 别名: N-[(2-{3-[(isopropylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 9.705717
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4974449
• LogD (pH = 7.4): 3.4955754
• Log P: 3.4974735
• 摩尔折射率: 131.2648 cm^3
• 极化性: 46.977238 Å^3
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.26
• LOG S: -6.22
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 5