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

• ChemBase编号: 399654
• 分子式: C21H18N4O4S
• 平均质量: 422.45702
• 单一同位素质量: 422.10487608
• SMILES: n1c(oc(c1CNC(=O)c1nc(sc1)C)C)c1ccc(NC(=O)c2cocc2)cc1
• Canonical SMILES: Cc1scc(n1)C(=O)NCc1nc(oc1C)c1ccc(cc1)NC(=O)c1cocc1
• InChI: InChI=1S/C21H18N4O4S/c1-12-17(9-22-20(27)18-11-30-13(2)23-18)25-21(29-12)14-3-5-16(6-4-14)24-19(26)15-7-8-28-10-15/h3-8,10-11H,9H2,1-2H3,(H,22,27)(H,24,26)
• InChIKey: WLGXCQNHRZIGIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.8159485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4195602
• LogD (pH = 7.4): 2.4195523
• Log P: 2.4195683
• 摩尔折射率: 122.4082 cm^3
• 极化性: 41.716076 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: 2.86
• LOG S: -6.01
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 6