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

• ChemBase编号: 436124
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccccc2)C)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N(Cc1onc(c1)c1ccccc1)C)C
• InChI: InChI=1S/C18H19N3O2S/c1-4-15-17(24-12(2)19-15)18(22)21(3)11-14-10-16(20-23-14)13-8-6-5-7-9-13/h5-10H,4,11H2,1-3H3
• InChIKey: PWRRRCGHICTBAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N,2-dimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 4-ethyl-N,2-dimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 4-ethyl-N,2-dimethyl-N-[(3-phenyl-5-isoxazolyl)methyl]-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): 3.0594597
• LogD (pH = 7.4): 3.0595355
• Log P: 3.0595365
• 摩尔折射率: 94.2777 cm^3
• 极化性: 36.520664 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: 1.55
• LOG S: -3.01
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5