N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-5-methylthiophene-2-carboxamide

• ChemBase编号: 709833
• 分子式: C14H18N2O2S
• 平均质量: 278.36992
• 单一同位素质量: 278.10889883
• SMILES: n1oc(c(c1C)CCCNC(=O)c1sc(cc1)C)C
• Canonical SMILES: Cc1ccc(s1)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C14H18N2O2S/c1-9-6-7-13(19-9)14(17)15-8-4-5-12-10(2)16-18-11(12)3/h6-7H,4-5,8H2,1-3H3,(H,15,17)
• InChIKey: QHYCTWYKQNUAIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.576624
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.75943
• LogD (pH = 7.4): 2.7594836
• Log P: 2.7594843
• 摩尔折射率: 77.1311 cm^3
• 极化性: 28.257254 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.87
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5