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

• ChemBase编号: 451756
• 分子式: C12H15N3O2S
• 平均质量: 265.3314
• 单一同位素质量: 265.08849774
• SMILES: c1(C(=O)NCCCc2c(ncs2)C)c(onc1)C
• Canonical SMILES: Cc1ncsc1CCCNC(=O)c1cnoc1C
• InChI: InChI=1S/C12H15N3O2S/c1-8-11(18-7-14-8)4-3-5-13-12(16)10-6-15-17-9(10)2/h6-7H,3-5H2,1-2H3,(H,13,16)
• InChIKey: PTZOPPDDVRPRPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.65
• 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: 1.07

JChem

• 摩尔折射率: 70.3314 cm^3
• 极化性: 25.65838 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: 13.248394
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99163747
• LogD (pH = 7.4): 0.99196947
• Log P: 0.99197423