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

• ChemBase编号: 366974
• 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)NCc1sc(nc1C)CCC
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)c1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C18H19N3O2S/c1-3-7-17-20-12(2)16(24-17)11-19-18(22)14-10-15(23-21-14)13-8-5-4-6-9-13/h4-6,8-10H,3,7,11H2,1-2H3,(H,19,22)
• InChIKey: XBNFHUOFMDOLIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.57921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.279232
• LogD (pH = 7.4): 3.2804115
• Log P: 3.2804291
• 摩尔折射率: 93.982 cm^3
• 极化性: 36.518562 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: 3.12
• LOG S: -4.35
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6