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

• ChemBase编号: 545412
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: c1(nc(sc1C)C)C(NC(=O)c1nc(oc1)COc1ccccc1)C
• Canonical SMILES: Cc1sc(c(n1)C(NC(=O)c1coc(n1)COc1ccccc1)C)C
• InChI: InChI=1S/C18H19N3O3S/c1-11(17-12(2)25-13(3)20-17)19-18(22)15-9-24-16(21-15)10-23-14-7-5-4-6-8-14/h4-9,11H,10H2,1-3H3,(H,19,22)
• InChIKey: XDOBZAQCVDBPGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.167699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8143837
• LogD (pH = 7.4): 2.8176513
• Log P: 2.8176997
• 摩尔折射率: 94.063 cm^3
• 极化性: 35.88344 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.97
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6