N,5-dipropyl-N-(thiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 462433
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: c1(noc(c1)CCC)C(=O)N(Cc1cscc1)CCC
• Canonical SMILES: CCCN(C(=O)c1noc(c1)CCC)Cc1cscc1
• InChI: InChI=1S/C15H20N2O2S/c1-3-5-13-9-14(16-19-13)15(18)17(7-4-2)10-12-6-8-20-11-12/h6,8-9,11H,3-5,7,10H2,1-2H3
• InChIKey: HYWJDBRNAUBPBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dipropyl-N-(thiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N,5-dipropyl-N-(thiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N,5-dipropyl-N-(3-thienylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5725317
• LogD (pH = 7.4): 3.5725317
• Log P: 3.5725317
• 摩尔折射率: 81.2655 cm^3
• 极化性: 30.235844 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.33
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 7