[(4-fluoro-3-methoxyphenyl)methyl](methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 467243
• 分子式: C13H15FN2O2
• 平均质量: 250.2688032
• 单一同位素质量: 250.11175595
• SMILES: n1c(cco1)CN(Cc1cc(c(cc1)F)OC)C
• Canonical SMILES: COc1cc(ccc1F)CN(Cc1nocc1)C
• InChI: InChI=1S/C13H15FN2O2/c1-16(9-11-5-6-18-15-11)8-10-3-4-12(14)13(7-10)17-2/h3-7H,8-9H2,1-2H3
• InChIKey: TUYNYDNHMVNANP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluoro-3-methoxyphenyl)methyl](methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: [(4-fluoro-3-methoxyphenyl)methyl](methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: (4-fluoro-3-methoxybenzyl)(isoxazol-3-ylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1465511
• LogD (pH = 7.4): 2.031459
• Log P: 2.0701637
• 摩尔折射率: 66.8127 cm^3
• 极化性: 25.157328 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -1.41
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5