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

• ChemBase编号: 336117
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1nc(oc1C)c1cc(c(cc1)OC)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1OC)c1oc(c(n1)CN(C(C)C)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C23H32N4O3/c1-14(2)27(12-19-15(3)25-26(6)16(19)4)13-20-17(5)30-23(24-20)18-9-10-21(28-7)22(11-18)29-8/h9-11,14H,12-13H2,1-8H3
• InChIKey: WSWNRGPYGNEHNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isopropyl)[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-{[2-(3,4-dimethoxyphenyl)-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): 1.2732044
• LogD (pH = 7.4): 2.8349226
• Log P: 3.1036425
• 摩尔折射率: 140.3902 cm^3
• 极化性: 45.797737 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: 2.86
• LOG S: -3.54
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 5