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

• ChemBase编号: 850930
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(nc(c(o1)C)CN(CCC(=O)NC)C)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: CNC(=O)CCN(Cc1nc(oc1C)c1ccc(c(c1C)C)OC)C
• InChI: InChI=1S/C19H27N3O3/c1-12-13(2)17(24-6)8-7-15(12)19-21-16(14(3)25-19)11-22(5)10-9-18(23)20-4/h7-8H,9-11H2,1-6H3,(H,20,23)
• InChIKey: BCDAOQSEZCKKLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.523218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.039747678
• LogD (pH = 7.4): 1.7268386
• Log P: 2.1632385
• 摩尔折射率: 109.0877 cm^3
• 极化性: 38.172832 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: 2.81
• LOG S: -4.12
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7