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

• ChemBase编号: 822197
• 分子式: C21H17N3O2S
• 平均质量: 375.44358
• 单一同位素质量: 375.1041478
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2ccccc2)C)c(noc1)c1ccccc1
• Canonical SMILES: CN(C(=O)c1conc1c1ccccc1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C21H17N3O2S/c1-24(12-17-14-27-20(22-17)16-10-6-3-7-11-16)21(25)18-13-26-23-19(18)15-8-4-2-5-9-15/h2-11,13-14H,12H2,1H3
• InChIKey: KYGTYNGVVSRCSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1582594
• LogD (pH = 7.4): 4.158366
• Log P: 4.158367
• 摩尔折射率: 115.5364 cm^3
• 极化性: 41.430443 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: 2.4
• LOG S: -3.99
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5