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

• ChemBase编号: 318579
• 分子式: C24H28N4O4S
• 平均质量: 468.56852
• 单一同位素质量: 468.1831264
• SMILES: n1c(oc(c1CNC(=O)C(NC(=O)C)C(C)C)C)c1cc(NC(=O)c2sc(cc2)C)ccc1
• Canonical SMILES: CC(=O)NC(C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccc(s1)C)C(C)C
• InChI: InChI=1S/C24H28N4O4S/c1-13(2)21(26-16(5)29)23(31)25-12-19-15(4)32-24(28-19)17-7-6-8-18(11-17)27-22(30)20-10-9-14(3)33-20/h6-11,13,21H,12H2,1-5H3,(H,25,31)(H,26,29)(H,27,30)
• InChIKey: OWZVGWUAQGIJJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[(2-acetamido-3-methylbutanamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-(3-{4-[(2-acetamido-3-methylbutanamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-5-methylthiophene-2-carboxamide
• 别名: N~2~-acetyl-N~1~-{[5-methyl-2-(3-{[(5-methyl-2-thienyl)carbonyl]amino}phenyl)-1,3-oxazol-4-yl]methyl}valinamide

理论计算性质

JChem

• Acid pKa: 11.769944
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.1671543
• LogD (pH = 7.4): 3.1671417
• Log P: 3.1671588
• 摩尔折射率: 138.1864 cm^3
• 极化性: 48.568356 Å^3
• 极化表面积: 113.33 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: 5
• 质子供体: 3
• Log P: 2.62
• LOG S: -5.59
• 极化表面积: 113.33 Å^2
• 可自由旋转的化学键: 7