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

• ChemBase编号: 362405
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NC(c1nc(c(s1)C)C)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C18H19N3O2S/c1-4-14(18-19-11(2)12(3)24-18)20-17(22)15-10-16(23-21-15)13-8-6-5-7-9-13/h5-10,14H,4H2,1-3H3,(H,20,22)
• InChIKey: ASTADGHVDXAPJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.616837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6896224
• LogD (pH = 7.4): 3.6901255
• Log P: 3.6901343
• 摩尔折射率: 93.9305 cm^3
• 极化性: 36.52061 Å^3
• 极化表面积: 68.02 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: 1
• Log P: 3.45
• LOG S: -4.64
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5