2-(dimethyl-1,3-thiazol-4-yl)-N-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 443884
• 分子式: C17H16FN3O2S
• 平均质量: 345.3912432
• 单一同位素质量: 345.09472599
• SMILES: c1(nc(sc1C)C)CC(=O)NCc1cc(no1)c1cc(F)ccc1
• Canonical SMILES: O=C(Cc1nc(sc1C)C)NCc1onc(c1)c1cccc(c1)F
• InChI: InChI=1S/C17H16FN3O2S/c1-10-15(20-11(2)24-10)8-17(22)19-9-14-7-16(21-23-14)12-4-3-5-13(18)6-12/h3-7H,8-9H2,1-2H3,(H,19,22)
• InChIKey: GXYGXMSBQAOJGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-4-yl)-N-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-4-yl)-N-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-(2,5-dimethyl-1,3-thiazol-4-yl)-N-{[3-(3-fluorophenyl)isoxazol-5-yl]methyl}acetamide

理论计算性质

JChem

• 极化性: 34.575657 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
• Acid pKa: 12.590664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0209405
• LogD (pH = 7.4): 3.0260258
• Log P: 3.0260935
• 摩尔折射率: 89.3306 cm^3

Provided by Chembridge

• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.73