{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[2-(4-methylphenoxy)ethyl]amine

• ChemBase编号: 414835
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: n1c(c(oc1c1ccc(cc1)F)C)CN(CCOc1ccc(cc1)C)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(cc1)F)CCOc1ccc(cc1)C
• InChI: InChI=1S/C21H23FN2O2/c1-15-4-10-19(11-5-15)25-13-12-24(3)14-20-16(2)26-21(23-20)17-6-8-18(22)9-7-17/h4-11H,12-14H2,1-3H3
• InChIKey: WOKJYQGEJDYQLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[2-(4-methylphenoxy)ethyl]amine
• IUPAC传统名: {[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[2-(4-methylphenoxy)ethyl]amine
• 别名: N-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-2-(4-methylphenoxy)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.578641
• LogD (pH = 7.4): 4.1671953
• Log P: 4.4625106
• 摩尔折射率: 110.849 cm^3
• 极化性: 38.91982 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 4.67
• LOG S: -4.61
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7