N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 843328
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C14H19N3O2S/c1-5-11-16-9(3)13(19-11)14(18)15-7-6-12-17-8(2)10(4)20-12/h5-7H2,1-4H3,(H,15,18)
• InChIKey: RZPNLRGGHYRZLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9400625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3339313
• LogD (pH = 7.4): 1.3350866
• Log P: 1.3351015
• 摩尔折射率: 77.7743 cm^3
• 极化性: 29.163488 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: 1.55
• LOG S: -2.66
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5