N-(2-methoxyethyl)-5-methyl-3-phenyl-N-(1,3-thiazol-2-ylmethyl)-1,2-oxazole-4-carboxamide

• ChemBase编号: 472910
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: c1(C(=O)N(Cc2nccs2)CCOC)c(noc1C)c1ccccc1
• Canonical SMILES: COCCN(C(=O)c1c(C)onc1c1ccccc1)Cc1nccs1
• InChI: InChI=1S/C18H19N3O3S/c1-13-16(17(20-24-13)14-6-4-3-5-7-14)18(22)21(9-10-23-2)12-15-19-8-11-25-15/h3-8,11H,9-10,12H2,1-2H3
• InChIKey: BIIOWXBRMOLBGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5-methyl-3-phenyl-N-(1,3-thiazol-2-ylmethyl)-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-5-methyl-3-phenyl-N-(1,3-thiazol-2-ylmethyl)-1,2-oxazole-4-carboxamide
• 别名: N-(2-methoxyethyl)-5-methyl-3-phenyl-N-(1,3-thiazol-2-ylmethyl)isoxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.277683
• LogD (pH = 7.4): 2.277875
• Log P: 2.2778776
• 摩尔折射率: 96.4772 cm^3
• 极化性: 37.306385 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.0
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7