[(dimethyl-1,2-oxazol-4-yl)methyl]({[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl})methylamine

• ChemBase编号: 557948
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(onc1C)C)CN(Cc1cnc(c2c(OC)cccc2)nc1)C
• Canonical SMILES: COc1ccccc1c1ncc(cn1)CN(Cc1c(C)noc1C)C
• InChI: InChI=1S/C19H22N4O2/c1-13-17(14(2)25-22-13)12-23(3)11-15-9-20-19(21-10-15)16-7-5-6-8-18(16)24-4/h5-10H,11-12H2,1-4H3
• InChIKey: SBVSUNIBFSUIEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl]({[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl})methylamine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl]({[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl})methylamine
• 别名: 1-(3,5-dimethylisoxazol-4-yl)-N-{[2-(2-methoxyphenyl)pyrimidin-5-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): 1.3439649
• LogD (pH = 7.4): 2.5793
• Log P: 2.68026
• 摩尔折射率: 108.9351 cm^3
• 极化性: 37.48102 Å^3
• 极化表面积: 64.28 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: 6
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.76
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6