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

• ChemBase编号: 681553
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: CC(c1onc(c1)C(=O)NCCc1sc(c(n1)C)C)C
• InChI: InChI=1S/C14H19N3O2S/c1-8(2)12-7-11(17-19-12)14(18)15-6-5-13-16-9(3)10(4)20-13/h7-8H,5-6H2,1-4H3,(H,15,18)
• InChIKey: LAAPADJENJLJAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-isopropylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.397951
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.354521
• LogD (pH = 7.4): 2.355672
• Log P: 2.3556905
• 摩尔折射率: 78.7436 cm^3
• 极化性: 29.239298 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.19
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5