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

• ChemBase编号: 585795
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCCc1c(ncs1)C
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCCCc1scnc1C
• InChI: InChI=1S/C14H19N3O2S/c1-9(2)12-7-11(17-19-12)14(18)15-6-4-5-13-10(3)16-8-20-13/h7-9H,4-6H2,1-3H3,(H,15,18)
• InChIKey: JUIUFTUEXGWELU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.403255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2649834
• LogD (pH = 7.4): 2.2653117
• Log P: 2.2653198
• 摩尔折射率: 78.955 cm^3
• 极化性: 29.315569 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: 1.37
• LOG S: -2.51
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6