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

• ChemBase编号: 767001
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n1c(cc(o1)CN(Cc1c(c(c(cc1)OC)C)OC)C)c1ncccc1
• Canonical SMILES: COc1c(ccc(c1C)OC)CN(Cc1onc(c1)c1ccccn1)C
• InChI: InChI=1S/C20H23N3O3/c1-14-19(24-3)9-8-15(20(14)25-4)12-23(2)13-16-11-18(22-26-16)17-7-5-6-10-21-17/h5-11H,12-13H2,1-4H3
• InChIKey: MBKKDCXLZPXBHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6502892
• LogD (pH = 7.4): 3.122045
• Log P: 3.3229947
• 摩尔折射率: 100.7357 cm^3
• 极化性: 39.820007 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.6
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7