2,5-dimethyl-N-{2-[5-methyl-4-({2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamido}methyl)-1,3-oxazol-2-yl]phenyl}furan-3-carboxamide

• ChemBase编号: 433227
• 分子式: C24H24N4O4S2
• 平均质量: 496.60176
• 单一同位素质量: 496.12389727
• SMILES: c1(C(=O)Nc2c(c3nc(c(o3)C)CNC(=O)CSc3nc(cs3)C)cccc2)c(oc(c1)C)C
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccccc1NC(=O)c1cc(oc1C)C)CSc1scc(n1)C
• InChI: InChI=1S/C24H24N4O4S2/c1-13-11-33-24(26-13)34-12-21(29)25-10-20-16(4)32-23(28-20)17-7-5-6-8-19(17)27-22(30)18-9-14(2)31-15(18)3/h5-9,11H,10,12H2,1-4H3,(H,25,29)(H,27,30)
• InChIKey: DSTFVKXBYZNTLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-{2-[5-methyl-4-({2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamido}methyl)-1,3-oxazol-2-yl]phenyl}furan-3-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-{2-[5-methyl-4-({2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamido}methyl)-1,3-oxazol-2-yl]phenyl}furan-3-carboxamide
• 别名: 2,5-dimethyl-N-(2-{5-methyl-4-[({[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}amino)methyl]-1,3-oxazol-2-yl}phenyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 11.818968
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2626364
• LogD (pH = 7.4): 3.2626636
• Log P: 3.2626798
• 摩尔折射率: 144.4386 cm^3
• 极化性: 50.34708 Å^3
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.28
• LOG S: -7.08
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 8