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

• ChemBase编号: 348831
• 分子式: C22H25N3O3S
• 平均质量: 411.5172
• 单一同位素质量: 411.16166268
• SMILES: n1c(oc(c1CNC(=O)CC(C)C)C)c1cc(NC(=O)c2sc(cc2)C)ccc1
• Canonical SMILES: CC(CC(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccc(s1)C)C
• InChI: InChI=1S/C22H25N3O3S/c1-13(2)10-20(26)23-12-18-15(4)28-22(25-18)16-6-5-7-17(11-16)24-21(27)19-9-8-14(3)29-19/h5-9,11,13H,10,12H2,1-4H3,(H,23,26)(H,24,27)
• InChIKey: IWTLLYLJDFQOMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.908274
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2483015
• LogD (pH = 7.4): 4.2482934
• Log P: 4.2483063
• 摩尔折射率: 125.6699 cm^3
• 极化性: 43.650936 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.55
• LOG S: -6.62
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6