{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-methoxyethyl)methylamine

• ChemBase编号: 626870
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: c1(nc(c(o1)C)CN(CCOC)C)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COCCN(Cc1nc(oc1C)c1ccc(c(c1C)C)OC)C
• InChI: InChI=1S/C18H26N2O3/c1-12-13(2)17(22-6)8-7-15(12)18-19-16(14(3)23-18)11-20(4)9-10-21-5/h7-8H,9-11H2,1-6H3
• InChIKey: RWSZPDMEGDVJOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-methoxyethyl)methylamine
• IUPAC传统名: {[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-methoxyethyl)methylamine
• 别名: 2-methoxy-N-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2298113
• LogD (pH = 7.4): 2.750133
• Log P: 2.9845335
• 摩尔折射率: 102.6283 cm^3
• 极化性: 35.81459 Å^3
• 极化表面积: 47.73 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: 0
• Log P: 2.86
• LOG S: -2.96
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7