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

• ChemBase编号: 661745
• 分子式: C21H17N3O2S
• 平均质量: 375.44358
• 单一同位素质量: 375.1041478
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N(Cc1sc(nc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)c1ccccc1)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C21H17N3O2S/c1-24(14-17-13-22-20(27-17)16-10-6-3-7-11-16)21(25)18-12-19(26-23-18)15-8-4-2-5-9-15/h2-13H,14H2,1H3
• InChIKey: RMLXMTSCMOYDSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.129109
• LogD (pH = 7.4): 4.129333
• Log P: 4.129336
• 摩尔折射率: 115.7202 cm^3
• 极化性: 41.438416 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: 3.0
• LOG S: -4.5
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5