{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 854140
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1nc(c2c(c(c(cc2)OC)C)OC)oc1C)C(C)C
• Canonical SMILES: COc1ccc(c(c1C)OC)c1oc(c(n1)CN(C(C)C)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C24H34N4O3/c1-14(2)28(12-20-16(4)26-27(7)17(20)5)13-21-18(6)31-24(25-21)19-10-11-22(29-8)15(3)23(19)30-9/h10-11,14H,12-13H2,1-9H3
• InChIKey: YXLSDFZURCMKIP-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}(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isopropyl)[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-2-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7982436
• LogD (pH = 7.4): 3.3538582
• Log P: 3.617064
• 摩尔折射率: 145.4314 cm^3
• 极化性: 47.56617 Å^3
• 极化表面积: 65.55 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: 7
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.02
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 5