[(2-fluoro-5-methoxyphenyl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 707380
• 分子式: C14H17FN2O2
• 平均质量: 264.2953832
• 单一同位素质量: 264.12740601
• SMILES: c1(CN(C(c2nocc2)C)C)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN(C(c1nocc1)C)C)F
• InChI: InChI=1S/C14H17FN2O2/c1-10(14-6-7-19-16-14)17(2)9-11-8-12(18-3)4-5-13(11)15/h4-8,10H,9H2,1-3H3
• InChIKey: BPXRHYBTOTWGQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluoro-5-methoxyphenyl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: [(2-fluoro-5-methoxyphenyl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: (2-fluoro-5-methoxybenzyl)(1-isoxazol-3-ylethyl)methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0578933
• LogD (pH = 7.4): 2.6238117
• Log P: 2.638928
• 摩尔折射率: 71.3066 cm^3
• 极化性: 26.98886 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: 2.1
• LOG S: -1.91
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5