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

• ChemBase编号: 411862
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN(Cc1nc(oc1C)c1ccc(c(c1)OC)F)C
• InChI: InChI=1S/C21H23FN2O3/c1-14-19(13-24(2)12-15-6-5-7-17(10-15)25-3)23-21(27-14)16-8-9-18(22)20(11-16)26-4/h5-11H,12-13H2,1-4H3
• InChIKey: JTNNASBJXFNACD-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}[(3-methoxyphenyl)methyl]methylamine
• IUPAC传统名: {[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(3-methoxyphenyl)methyl]methylamine
• 别名: 1-[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-(3-methoxybenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0398035
• LogD (pH = 7.4): 3.512579
• Log P: 3.71417
• 摩尔折射率: 112.7946 cm^3
• 极化性: 39.674683 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.7
• LOG S: -3.35
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5