2-({[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)-N-methylacetamide

• ChemBase编号: 604349
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(nc(c(o1)C)CN(CC(=O)NC)C)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: CNC(=O)CN(Cc1nc(oc1C)c1ccc(c(c1C)C)OC)C
• InChI: InChI=1S/C18H25N3O3/c1-11-12(2)16(23-6)8-7-14(11)18-20-15(13(3)24-18)9-21(5)10-17(22)19-4/h7-8H,9-10H2,1-6H3,(H,19,22)
• InChIKey: NZHDDQWSDDDEHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)-N-methylacetamide
• IUPAC传统名: 2-({[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)-N-methylacetamide
• 别名: N~2~-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N~1~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 15.134581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3375481
• LogD (pH = 7.4): 1.9107518
• Log P: 1.9262257
• 摩尔折射率: 104.3883 cm^3
• 极化性: 36.3321 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.04
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6