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

• ChemBase编号: 695350
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1nc(oc1C)c1c(c(c(cc1)OC)C)C)C(C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1oc(c(n1)CN(C(C)C)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C24H34N4O2/c1-14(2)28(12-21-17(5)26-27(8)18(21)6)13-22-19(7)30-24(25-22)20-10-11-23(29-9)16(4)15(20)3/h10-11,14H,12-13H2,1-9H3
• InChIKey: JFQWCBGPTGCKHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: isopropyl({[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-{[2-(4-methoxy-2,3-dimethylphenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4547205
• LogD (pH = 7.4): 4.018
• Log P: 4.2881565
• 摩尔折射率: 144.0094 cm^3
• 极化性: 46.811417 Å^3
• 极化表面积: 56.32 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: 6
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.47
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 5