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

• ChemBase编号: 393659
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(nc(c(o1)C)CN(CC(=O)NC)C)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: CNC(=O)CN(Cc1nc(oc1C)c1ccc(c2c1cccc2)OC)C
• InChI: InChI=1S/C20H23N3O3/c1-13-17(11-23(3)12-19(24)21-2)22-20(26-13)16-9-10-18(25-4)15-8-6-5-7-14(15)16/h5-10H,11-12H2,1-4H3,(H,21,24)
• InChIKey: PXSDVQSBOXJYEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.416779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3045117
• LogD (pH = 7.4): 1.8735893
• Log P: 1.8888596
• 摩尔折射率: 110.7561 cm^3
• 极化性: 40.324604 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: 3.15
• LOG S: -4.47
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6