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

• ChemBase编号: 315163
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN(Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)CN(Cc1nc(oc1C)c1cccc(c1)C)C
• InChI: InChI=1S/C22H26N2O3/c1-15-7-6-8-18(11-15)22-23-19(16(2)27-22)14-24(3)13-17-9-10-20(25-4)21(12-17)26-5/h6-12H,13-14H2,1-5H3
• InChIKey: DJENBXQVEBYLFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.512318
• LogD (pH = 7.4): 3.919595
• Log P: 4.0848894
• 摩尔折射率: 117.6194 cm^3
• 极化性: 41.796192 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: 3.9
• LOG S: -3.65
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5