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

• ChemBase编号: 516092
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(nc(c(o1)C)CN(Cc1nnc(o1)C)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN(Cc1nnc(o1)C)C
• InChI: InChI=1S/C19H24N4O4/c1-11-16(24-5)8-7-14(18(11)25-6)19-20-15(12(2)26-19)9-23(4)10-17-22-21-13(3)27-17/h7-8H,9-10H2,1-6H3
• InChIKey: QYKHQPIWQDNIQI-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}(methyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: {[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: 1-[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0180626
• LogD (pH = 7.4): 1.2584461
• Log P: 1.2625604
• 摩尔折射率: 112.3127 cm^3
• 极化性: 38.693016 Å^3
• 极化表面积: 86.65 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: 8
• 质子供体: 0
• Log P: 0.33
• LOG S: -2.4
• 极化表面积: 86.65 Å^2
• 可自由旋转的化学键: 5