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

• ChemBase编号: 473002
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c(onc1C)C)CN(Cc1c(n2nccc2)ccc(c1)OC)C
• Canonical SMILES: COc1ccc(c(c1)CN(Cc1c(C)noc1C)C)n1cccn1
• InChI: InChI=1S/C18H22N4O2/c1-13-17(14(2)24-20-13)12-21(3)11-15-10-16(23-4)6-7-18(15)22-9-5-8-19-22/h5-10H,11-12H2,1-4H3
• InChIKey: WCJQAXPLHWLIJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17062563
• LogD (pH = 7.4): 1.846954
• Log P: 2.26274
• 摩尔折射率: 95.2214 cm^3
• 极化性: 36.0649 Å^3
• 极化表面积: 56.32 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: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.66
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6