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

• ChemBase编号: 335785
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(C(=O)N(C(c2nc(cs2)C)C)C)c(noc1C)c1ccccc1
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1c(C)onc1c1ccccc1)C)C
• InChI: InChI=1S/C18H19N3O2S/c1-11-10-24-17(19-11)12(2)21(4)18(22)15-13(3)23-20-16(15)14-8-6-5-7-9-14/h5-10,12H,1-4H3
• InChIKey: MTOJUAKTAIEIHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.02486
• LogD (pH = 7.4): 3.0249858
• Log P: 3.0249875
• 摩尔折射率: 94.5191 cm^3
• 极化性: 36.517178 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: 1.89
• LOG S: -3.3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4