2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-({5-methyl-2-[2-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)acetamide

• ChemBase编号: 404962
• 分子式: C25H24N4O3S2
• 平均质量: 492.61306
• 单一同位素质量: 492.12898265
• SMILES: c1(nc(c(o1)C)CNC(=O)CSc1nc(cs1)C)c1c(NC(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(CSc1scc(n1)C)NCc1nc(oc1C)c1ccccc1NC(=O)Cc1ccccc1
• InChI: InChI=1S/C25H24N4O3S2/c1-16-14-33-25(27-16)34-15-23(31)26-13-21-17(2)32-24(29-21)19-10-6-7-11-20(19)28-22(30)12-18-8-4-3-5-9-18/h3-11,14H,12-13,15H2,1-2H3,(H,26,31)(H,28,30)
• InChIKey: JBDTXHMDZUCFFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-({5-methyl-2-[2-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)acetamide
• IUPAC传统名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-({5-methyl-2-[2-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)acetamide
• 别名: N-[(5-methyl-2-{2-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-2-[(4-methyl-1,3-thiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 12.474177
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7034338
• LogD (pH = 7.4): 3.7034729
• Log P: 3.703477
• 摩尔折射率: 145.6772 cm^3
• 极化性: 51.767128 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 2.49
• LOG S: -7.11
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 9