N-[2-(5-methylthiophen-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 432294
• 分子式: C14H18N2O2S
• 平均质量: 278.36992
• 单一同位素质量: 278.10889883
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CCNC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C14H18N2O2S/c1-9(2)13-8-12(16-18-13)14(17)15-7-6-11-5-4-10(3)19-11/h4-5,8-9H,6-7H2,1-3H3,(H,15,17)
• InChIKey: UCGKTDLTROXRJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3987055
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4568908
• LogD (pH = 7.4): 3.456887
• Log P: 3.456891
• 摩尔折射率: 76.6726 cm^3
• 极化性: 28.327627 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: 2.21
• LOG S: -3.12
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5