N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-4-(thiophen-2-yl)butanamide

• ChemBase编号: 367698
• 分子式: C22H25N3O4S
• 平均质量: 427.5166
• 单一同位素质量: 427.1565773
• SMILES: n1c(oc(c1CNC(=O)CCCc1sccc1)C)c1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)CCCc1cccs1
• InChI: InChI=1S/C22H25N3O4S/c1-15-19(13-23-20(26)10-4-8-18-9-5-11-30-18)25-22(29-15)16-6-3-7-17(12-16)24-21(27)14-28-2/h3,5-7,9,11-12H,4,8,10,13-14H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: AJCQMOZRDDJQJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-4-(thiophen-2-yl)butanamide
• IUPAC传统名: N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-4-(thiophen-2-yl)butanamide
• 别名: N-[(2-{3-[(methoxyacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-4-(2-thienyl)butanamide

理论计算性质

JChem

• Acid pKa: 12.73009
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8654985
• LogD (pH = 7.4): 2.8655012
• Log P: 2.865503
• 摩尔折射率: 126.6979 cm^3
• 极化性: 44.444584 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.14
• LOG S: -5.65
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 9