[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl){[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 627781
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(nc(c(o1)C)CN(C(c1cc2c(OCCO2)cc1)C)C)c1c(C)cccc1
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C23H26N2O3/c1-15-7-5-6-8-19(15)23-24-20(17(3)28-23)14-25(4)16(2)18-9-10-21-22(13-18)27-12-11-26-21/h5-10,13,16H,11-12,14H2,1-4H3
• InChIKey: QWEWXSFBBZPKFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl){[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl){[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}amine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5024924
• LogD (pH = 7.4): 4.062508
• Log P: 4.3299394
• 摩尔折射率: 120.0692 cm^3
• 极化性: 42.906174 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.17
• LOG S: -3.87
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5