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

• ChemBase编号: 724955
• 分子式: C26H26N4O4S
• 平均质量: 490.57404
• 单一同位素质量: 490.16747633
• SMILES: c1(c(nc(s1)C)C)C(=O)NCc1nc(oc1C)c1cc(NC(=O)COc2ccc(cc2)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1oc(c(n1)CNC(=O)c1sc(nc1C)C)C)COc1ccc(cc1)C
• InChI: InChI=1S/C26H26N4O4S/c1-15-8-10-21(11-9-15)33-14-23(31)29-20-7-5-6-19(12-20)26-30-22(17(3)34-26)13-27-25(32)24-16(2)28-18(4)35-24/h5-12H,13-14H2,1-4H3,(H,27,32)(H,29,31)
• InChIKey: UWRBZAMLQNTVKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.428758
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.333335
• LogD (pH = 7.4): 3.3334274
• Log P: 3.3334327
• 摩尔折射率: 144.9752 cm^3
• 极化性: 50.86552 Å^3
• 极化表面积: 106.35 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: 4.02
• LOG S: -7.88
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 8