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

• ChemBase编号: 433381
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(onc(c1)C)CN(Cc1cnc(nc1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN(Cc1onc(c1)C)C
• InChI: InChI=1S/C18H20N4O2/c1-13-8-17(24-21-13)12-22(2)11-14-9-19-18(20-10-14)15-4-6-16(23-3)7-5-15/h4-10H,11-12H2,1-3H3
• InChIKey: CUCNYZSKXADIHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2420561
• LogD (pH = 7.4): 2.3316357
• Log P: 2.3993626
• 摩尔折射率: 103.6629 cm^3
• 极化性: 35.71038 Å^3

Provided by Chembridge

• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.63