N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 333540
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)c1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C17H17N3O2S/c1-12-16(23-11-18-12)8-9-20(2)17(21)14-10-15(22-19-14)13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3
• InChIKey: QULGVQMMBKAYGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-phenylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5242693
• LogD (pH = 7.4): 2.524593
• Log P: 2.5245972
• 摩尔折射率: 90.0755 cm^3
• 极化性: 34.76 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.51
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5