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

• ChemBase编号: 320328
• 分子式: C23H22N4O5S
• 平均质量: 466.50958
• 单一同位素质量: 466.13109082
• SMILES: n1c(oc(c1CNC(=O)c1nc(sc1)C)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1csc(n1)C
• InChI: InChI=1S/C23H22N4O5S/c1-13-18(10-24-21(28)19-12-33-14(2)25-19)27-23(31-13)15-4-6-16(7-5-15)26-22(29)20-9-8-17(32-20)11-30-3/h4-9,12H,10-11H2,1-3H3,(H,24,28)(H,26,29)
• InChIKey: XBFMOOJVJVDGJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{[2-(4-{[5-(methoxymethyl)-2-furoyl]amino}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: 10.963431
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.135338
• LogD (pH = 7.4): 2.1352344
• Log P: 2.1353474
• 摩尔折射率: 133.7303 cm^3
• 极化性: 46.10575 Å^3
• 极化表面积: 119.49 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: 7
• 质子供体: 2
• Log P: 2.64
• LOG S: -6.57
• 极化表面积: 119.49 Å^2
• 可自由旋转的化学键: 7