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

• ChemBase编号: 861383
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1noc(c1)c1ccccc1)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1noc(c1)c1ccccc1)C)C)C
• InChI: InChI=1S/C18H19N3O2S/c1-11(17-12(2)24-13(3)19-17)21(4)18(22)15-10-16(23-20-15)14-8-6-5-7-9-14/h5-11H,1-4H3
• InChIKey: VXZZFJATOIUDAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.388005
• LogD (pH = 7.4): 3.3912466
• Log P: 3.391288
• 摩尔折射率: 94.3032 cm^3
• 极化性: 36.520115 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: 1.67
• LOG S: -3.12
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4