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

• ChemBase编号: 855937
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(nc(c(o1)C)CN(CCC(=O)NC)C)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: CNC(=O)CCN(Cc1nc(oc1C)c1ccc(c2c1cccc2)OC)C
• InChI: InChI=1S/C21H25N3O3/c1-14-18(13-24(3)12-11-20(25)22-2)23-21(27-14)17-9-10-19(26-4)16-8-6-5-7-15(16)17/h5-10H,11-13H2,1-4H3,(H,22,25)
• InChIKey: GTBQSSBLVPKUFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.68529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.007888581
• LogD (pH = 7.4): 1.6931307
• Log P: 2.1258724
• 摩尔折射率: 115.4555 cm^3
• 极化性: 42.169334 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.54
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7