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

• ChemBase编号: 358558
• 分子式: C23H25N3O4S
• 平均质量: 439.5273
• 单一同位素质量: 439.1565773
• SMILES: n1c(oc(c1CNC(=O)C(=O)C(CC)C)C)c1cc(NC(=O)c2sc(cc2)C)ccc1
• Canonical SMILES: CCC(C(=O)C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccc(s1)C)C
• InChI: InChI=1S/C23H25N3O4S/c1-5-13(2)20(27)22(29)24-12-18-15(4)30-23(26-18)16-7-6-8-17(11-16)25-21(28)19-10-9-14(3)31-19/h6-11,13H,5,12H2,1-4H3,(H,24,29)(H,25,28)
• InChIKey: OMDYPGDUSKXOOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.530939
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.7934885
• LogD (pH = 7.4): 4.7934637
• Log P: 4.7934933
• 摩尔折射率: 131.0418 cm^3
• 极化性: 45.58427 Å^3
• 极化表面积: 101.3 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: 2
• Log P: 3.75
• LOG S: -7.13
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 7