[(3-ethyl-1,2-oxazol-5-yl)methyl]({[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 369673
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(nc(c(o1)C)CN(Cc1onc(c1)CC)C)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN(Cc1onc(c1)CC)C)F
• InChI: InChI=1S/C19H22FN3O3/c1-5-13-8-15(26-22-13)10-23(3)11-18-12(2)25-19(21-18)16-9-14(24-4)6-7-17(16)20/h6-9H,5,10-11H2,1-4H3
• InChIKey: VHFCJCQUEMTCCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethyl-1,2-oxazol-5-yl)methyl]({[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: [(3-ethyl-1,2-oxazol-5-yl)methyl]({[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: 1-(3-ethylisoxazol-5-yl)-N-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1032917
• LogD (pH = 7.4): 2.953188
• Log P: 2.9882936
• 摩尔折射率: 106.8693 cm^3
• 极化性: 36.78629 Å^3
• 极化表面积: 64.53 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: 3.17
• LOG S: -3.52
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 7