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

• ChemBase编号: 731515
• 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)NCCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H19N3O2S/c1-12-13(2)24-17(20-12)9-6-10-19-18(22)15-11-16(23-21-15)14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,19,22)
• InChIKey: FCOHMLJMCGRCFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.750592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1232843
• LogD (pH = 7.4): 3.1245043
• Log P: 3.1245217
• 摩尔折射率: 94.367 cm^3
• 极化性: 36.520412 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.22
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6