{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 579310
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN(C(c1nocc1)C)C
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(o1)C)CN(C(c1nocc1)C)C
• InChI: InChI=1S/C19H23N3O4/c1-12(15-8-9-25-21-15)22(3)11-16-13(2)26-19(20-16)14-6-7-17(23-4)18(10-14)24-5/h6-10,12H,11H2,1-5H3
• InChIKey: RWOPYFVLGXOKEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: {[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(3-isoxazolyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0602405
• LogD (pH = 7.4): 2.5735388
• Log P: 2.5862496
• 摩尔折射率: 107.9919 cm^3
• 极化性: 37.857864 Å^3
• 极化表面积: 73.76 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: 7
• 质子供体: 0
• Log P: 1.76
• LOG S: -1.86
• 极化表面积: 73.76 Å^2
• 可自由旋转的化学键: 5