N-methyl-2-[methyl({[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl})amino]acetamide

• ChemBase编号: 864548
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: c1(nc(c(o1)C)CN(CC(=O)NC)C)c1c(ccs1)C
• Canonical SMILES: CNC(=O)CN(Cc1nc(oc1C)c1sccc1C)C
• InChI: InChI=1S/C14H19N3O2S/c1-9-5-6-20-13(9)14-16-11(10(2)19-14)7-17(4)8-12(18)15-3/h5-6H,7-8H2,1-4H3,(H,15,18)
• InChIKey: GJCYLMZRKLWOGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[methyl({[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl})amino]acetamide
• IUPAC传统名: N-methyl-2-[methyl({[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl})amino]acetamide
• 别名: N~1~,N~2~-dimethyl-N~2~-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 15.04555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7829745
• LogD (pH = 7.4): 1.3332546
• Log P: 1.3476236
• 摩尔折射率: 89.7738 cm^3
• 极化性: 30.733913 Å^3
• 极化表面积: 58.37 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: 1.82
• LOG S: -2.89
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5