N-[(2-amino-1,3-thiazol-4-yl)methyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 670924
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(nc(on1)CCC(=O)NCc1nc(sc1)N)c1c(C)cccc1
• Canonical SMILES: O=C(NCc1csc(n1)N)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C16H17N5O2S/c1-10-4-2-3-5-12(10)15-20-14(23-21-15)7-6-13(22)18-8-11-9-24-16(17)19-11/h2-5,9H,6-8H2,1H3,(H2,17,19)(H,18,22)
• InChIKey: WRXWSSBIZFPKTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC传统名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• 别名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.776439
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4404955
• LogD (pH = 7.4): 2.4715178
• Log P: 2.4719286
• 摩尔折射率: 102.6518 cm^3
• 极化性: 34.594814 Å^3
• 极化表面积: 106.93 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: 2
• Log P: 0.78
• LOG S: -2.37
• 极化表面积: 106.93 Å^2
• 可自由旋转的化学键: 6