[(2,3-difluoro-6-methoxyphenyl)methyl](methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 590867
• 分子式: C19H18F2N2O2
• 平均质量: 344.3552264
• 单一同位素质量: 344.13363427
• SMILES: c1(c(c(ccc1OC)F)F)CN(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: COc1ccc(c(c1CN(Cc1onc(c1)c1ccccc1)C)F)F
• InChI: InChI=1S/C19H18F2N2O2/c1-23(12-15-18(24-2)9-8-16(20)19(15)21)11-14-10-17(22-25-14)13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3
• InChIKey: APZKGYIWHPQDOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-difluoro-6-methoxyphenyl)methyl](methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: [(2,3-difluoro-6-methoxyphenyl)methyl](methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• 别名: (2,3-difluoro-6-methoxybenzyl)methyl[(3-phenyl-5-isoxazolyl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4186263
• LogD (pH = 7.4): 4.0650277
• Log P: 4.0844707
• 摩尔折射率: 92.193 cm^3
• 极化性: 35.727074 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.57
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6