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

• ChemBase编号: 348035
• 分子式: C23H27N3O3S
• 平均质量: 425.54378
• 单一同位素质量: 425.17731274
• SMILES: n1c(oc(c1CNC(=O)C(CC)CC)C)c1cc(NC(=O)c2sc(cc2)C)ccc1
• Canonical SMILES: CCC(C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccc(s1)C)CC
• InChI: InChI=1S/C23H27N3O3S/c1-5-16(6-2)21(27)24-13-19-15(4)29-23(26-19)17-8-7-9-18(12-17)25-22(28)20-11-10-14(3)30-20/h7-12,16H,5-6,13H2,1-4H3,(H,24,27)(H,25,28)
• InChIKey: GUJMGIKXUGLHGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[(2-ethylbutanamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-(3-{4-[(2-ethylbutanamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-5-methylthiophene-2-carboxamide
• 别名: N-[3-(4-{[(2-ethylbutanoyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.9034605
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.9488373
• LogD (pH = 7.4): 4.948829
• Log P: 4.948842
• 摩尔折射率: 130.2968 cm^3
• 极化性: 45.489563 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 3.99
• LOG S: -6.64
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6