(2-methoxyethyl)[(3-phenyl-1,2-oxazol-5-yl)methyl][(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 833452
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1cc(no1)c1ccccc1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-15-19(16(2)23(3)21-15)14-24(10-11-25-4)13-18-12-20(22-26-18)17-8-6-5-7-9-17/h5-9,12H,10-11,13-14H2,1-4H3
• InChIKey: GAXSRMLQJGTNLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(3-phenyl-1,2-oxazol-5-yl)methyl][(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: (2-methoxyethyl)[(3-phenyl-1,2-oxazol-5-yl)methyl][(trimethylpyrazol-4-yl)methyl]amine
• 别名: (2-methoxyethyl)[(3-phenylisoxazol-5-yl)methyl][(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9833239
• LogD (pH = 7.4): 2.4628694
• Log P: 2.668554
• 摩尔折射率: 114.9851 cm^3
• 极化性: 40.37539 Å^3
• 极化表面积: 56.32 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: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -1.96
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 8