{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase编号: 585527
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nc(c(o1)C)CN(Cc1c(n(nc1)C)C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1oc(c(n1)CN(Cc1cnn(c1C)C)C)C)OC
• InChI: InChI=1S/C20H26N4O3/c1-13-15(10-21-24(13)4)11-23(3)12-18-14(2)27-20(22-18)17-9-16(25-5)7-8-19(17)26-6/h7-10H,11-12H2,1-6H3
• InChIKey: GHOPAGOUFYUHPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: {[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(1,5-dimethylpyrazol-4-yl)methyl]methylamine
• 别名: 1-[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9460191
• LogD (pH = 7.4): 2.114715
• Log P: 2.1988895
• 摩尔折射率: 126.6313 cm^3
• 极化性: 40.359707 Å^3
• 极化表面积: 65.55 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: 2.8
• LOG S: -3.28
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 7