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

• ChemBase编号: 766037
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: n1c(cc(o1)CN(Cc1c(cc(c(c1)OC)OC)F)C)c1cnccc1
• Canonical SMILES: COc1cc(CN(Cc2onc(c2)c2cccnc2)C)c(cc1OC)F
• InChI: InChI=1S/C19H20FN3O3/c1-23(11-14-7-18(24-2)19(25-3)9-16(14)20)12-15-8-17(22-26-15)13-5-4-6-21-10-13/h4-10H,11-12H2,1-3H3
• InChIKey: NHFBVCOOAAVROV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluoro-4,5-dimethoxyphenyl)methyl](methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(2-fluoro-4,5-dimethoxyphenyl)methyl](methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: (2-fluoro-4,5-dimethoxybenzyl)methyl[(3-pyridin-3-ylisoxazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3589945
• LogD (pH = 7.4): 2.492873
• Log P: 2.5664248
• 摩尔折射率: 96.2829 cm^3
• 极化性: 37.700462 Å^3
• 极化表面积: 60.62 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: 1.93
• LOG S: -2.45
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7