methyl({[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl})(pyrimidin-4-ylmethyl)amine

• ChemBase编号: 452447
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN(Cc1ncncc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1)Cc1ccncn1
• InChI: InChI=1S/C23H22N4O2/c1-17-22(15-27(2)14-19-11-12-24-16-25-19)26-23(28-17)18-7-6-10-21(13-18)29-20-8-4-3-5-9-20/h3-13,16H,14-15H2,1-2H3
• InChIKey: INOSEUSZBXYTDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl})(pyrimidin-4-ylmethyl)amine
• IUPAC传统名: methyl({[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl})(pyrimidin-4-ylmethyl)amine
• 别名: N-methyl-1-[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]-N-(pyrimidin-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1858785
• LogD (pH = 7.4): 3.5380788
• Log P: 3.5450592
• 摩尔折射率: 122.0347 cm^3
• 极化性: 43.536263 Å^3
• 极化表面积: 64.28 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: 4.14
• LOG S: -4.54
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7