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

• ChemBase编号: 737140
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c(cc(o1)CN(Cc1cnc(nc1)COC)C)c1ccccc1
• Canonical SMILES: COCc1ncc(cn1)CN(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C18H20N4O2/c1-22(11-14-9-19-18(13-23-2)20-10-14)12-16-8-17(21-24-16)15-6-4-3-5-7-15/h3-10H,11-13H2,1-2H3
• InChIKey: AUGFBENBTAZVES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}(methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}(methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-[2-(methoxymethyl)-5-pyrimidinyl]-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.959466
• LogD (pH = 7.4): 2.2485878
• Log P: 2.365877
• 摩尔折射率: 93.0391 cm^3
• 极化性: 36.487904 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: 0.88
• LOG S: -1.31
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7