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

• ChemBase编号: 819441
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: c1(nc(c(o1)C)CN(CC1OCCC1)CC)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: CCN(Cc1nc(oc1C)c1ccc(c(c1OC)C)OC)CC1CCCO1
• InChI: InChI=1S/C21H30N2O4/c1-6-23(12-16-8-7-11-26-16)13-18-15(3)27-21(22-18)17-9-10-19(24-4)14(2)20(17)25-5/h9-10,16H,6-8,11-13H2,1-5H3
• InChIKey: SWEJBQQTOYKLBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(ethyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: {[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(ethyl)(oxolan-2-ylmethyl)amine
• 别名: N-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(tetrahydro-2-furanylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0743632
• LogD (pH = 7.4): 2.739494
• Log P: 3.1358132
• 摩尔折射率: 116.0101 cm^3
• 极化性: 41.37076 Å^3
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.2
• LOG S: -2.94
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 5