{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[1-(3-methoxyphenyl)ethyl]methylamine

• ChemBase编号: 548196
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN(C(c1cc(OC)ccc1)C)C
• Canonical SMILES: COc1cccc(c1)C(N(Cc1nc(oc1C)c1ccc(c(c1)OC)F)C)C
• InChI: InChI=1S/C22H25FN2O3/c1-14(16-7-6-8-18(11-16)26-4)25(3)13-20-15(2)28-22(24-20)17-9-10-19(23)21(12-17)27-5/h6-12,14H,13H2,1-5H3
• InChIKey: CNXOMKHQYYPQNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[1-(3-methoxyphenyl)ethyl]methylamine
• IUPAC传统名: {[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[1-(3-methoxyphenyl)ethyl]methylamine
• 别名: N-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(3-methoxyphenyl)-N-methylethanamine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 4.01
• LOG S: -3.83
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): 2.1933308
• LogD (pH = 7.4): 3.8071067
• Log P: 4.130745
• 摩尔折射率: 117.2134 cm^3
• 极化性: 41.514095 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0