N-{[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 603687
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c1(cc(no1)CNC(=O)Cc1nc(sc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1onc(c1)CNC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C17H17N3O3S/c1-11-19-14(10-24-11)8-17(21)18-9-13-7-16(23-20-13)12-4-3-5-15(6-12)22-2/h3-7,10H,8-9H2,1-2H3,(H,18,21)
• InChIKey: KOIPLHQPPXIALM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{[5-(3-methoxyphenyl)isoxazol-3-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.313377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7741227
• LogD (pH = 7.4): 1.7754635
• Log P: 1.775481
• 摩尔折射率: 90.3709 cm^3
• 极化性: 35.653286 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.12
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6