N,2-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-phenyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 641823
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c1(c(nc(s1)C)c1ccccc1)C(=O)N(C(c1nocc1)C)C
• Canonical SMILES: Cc1sc(c(n1)c1ccccc1)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C17H17N3O2S/c1-11(14-9-10-22-19-14)20(3)17(21)16-15(18-12(2)23-16)13-7-5-4-6-8-13/h4-11H,1-3H3
• InChIKey: FQPLFKOUDQQFRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-phenyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-phenyl-1,3-thiazole-5-carboxamide
• 别名: N-(1-isoxazol-3-ylethyl)-N,2-dimethyl-4-phenyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.957852
• LogD (pH = 7.4): 2.9578652
• Log P: 2.9578655
• 摩尔折射率: 89.1535 cm^3
• 极化性: 34.76163 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.64
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4