{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 648399
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(nc(c(o1)C)CN(Cc1nccnc1)C)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1nc(c(o1)C)CN(Cc1cnccn1)C
• InChI: InChI=1S/C20H24N4O2/c1-13-9-19(25-5)14(2)8-17(13)20-23-18(15(3)26-20)12-24(4)11-16-10-21-6-7-22-16/h6-10H,11-12H2,1-5H3
• InChIKey: WHLFWLLUBMYYGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: {[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0966885
• LogD (pH = 7.4): 2.3965642
• Log P: 2.4021091
• 摩尔折射率: 111.3614 cm^3
• 极化性: 39.238716 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.36
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6