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

• ChemBase编号: 661185
• 分子式: C16H21FN2O2
• 平均质量: 292.3485432
• 单一同位素质量: 292.15870614
• SMILES: n1c(cc(o1)C(C)C)CN(Cc1c(c(F)ccc1)OC)C
• Canonical SMILES: COc1c(cccc1F)CN(Cc1noc(c1)C(C)C)C
• InChI: InChI=1S/C16H21FN2O2/c1-11(2)15-8-13(18-21-15)10-19(3)9-12-6-5-7-14(17)16(12)20-4/h5-8,11H,9-10H2,1-4H3
• InChIKey: LTICYBUMLXRYGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-fluoro-2-methoxyphenyl)methyl](methyl){[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}amine
• IUPAC传统名: [(3-fluoro-2-methoxyphenyl)methyl][(5-isopropyl-1,2-oxazol-3-yl)methyl]methylamine
• 别名: (3-fluoro-2-methoxybenzyl)[(5-isopropylisoxazol-3-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6227093
• LogD (pH = 7.4): 3.1441565
• Log P: 3.1572201
• 摩尔折射率: 80.958 cm^3
• 极化性: 30.582876 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: 2.97
• LOG S: -2.86
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6