N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 623493
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: c1(nc(sc1)CCC)C(=O)NCCCc1c(onc1C)C
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C15H21N3O2S/c1-4-6-14-17-13(9-21-14)15(19)16-8-5-7-12-10(2)18-20-11(12)3/h9H,4-8H2,1-3H3,(H,16,19)
• InChIKey: OXZLIDBJHUGMOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.61847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5134978
• LogD (pH = 7.4): 2.5135536
• Log P: 2.5135543
• 摩尔折射率: 83.6899 cm^3
• 极化性: 31.075222 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.33
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7