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

• ChemBase编号: 528801
• 分子式: C18H18FN3O2
• 平均质量: 327.3528232
• 单一同位素质量: 327.13830505
• SMILES: n1c(cc(o1)CN(Cc1cc(c(cc1)OC)F)C)c1ccncc1
• Canonical SMILES: COc1ccc(cc1F)CN(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C18H18FN3O2/c1-22(11-13-3-4-18(23-2)16(19)9-13)12-15-10-17(21-24-15)14-5-7-20-8-6-14/h3-10H,11-12H2,1-2H3
• InChIKey: JZHFWLUWTXMXSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-fluoro-4-methoxyphenyl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(3-fluoro-4-methoxyphenyl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: (3-fluoro-4-methoxybenzyl)methyl{[3-(4-pyridinyl)-5-isoxazolyl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.77530986
• LogD (pH = 7.4): 2.3967795
• Log P: 2.724096
• 摩尔折射率: 89.8197 cm^3
• 极化性: 35.1721 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.15
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6