N-({2-[2-(2,5-dimethylfuran-3-amido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 390629
• 分子式: C22H20N4O4S
• 平均质量: 436.4836
• 单一同位素质量: 436.12052614
• SMILES: c1(C(=O)Nc2c(c3nc(c(o3)C)CNC(=O)c3ncsc3)cccc2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1cscn1)C
• InChI: InChI=1S/C22H20N4O4S/c1-12-8-16(13(2)29-12)20(27)25-17-7-5-4-6-15(17)22-26-18(14(3)30-22)9-23-21(28)19-10-31-11-24-19/h4-8,10-11H,9H2,1-3H3,(H,23,28)(H,25,27)
• InChIKey: BSTPPSTUGIBSAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[2-(2,5-dimethylfuran-3-amido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({2-[2-(2,5-dimethylfuran-3-amido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1,3-thiazole-4-carboxamide
• 别名: N-[(2-{2-[(2,5-dimethyl-3-furoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.855888
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6956224
• LogD (pH = 7.4): 2.6956117
• Log P: 2.6956263
• 摩尔折射率: 128.2669 cm^3
• 极化性: 43.48459 Å^3
• 极化表面积: 110.26 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: 6
• 质子供体: 2
• Log P: 1.99
• LOG S: -6.32
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 6