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

• ChemBase编号: 319528
• 分子式: C20H20F2N2O2
• 平均质量: 358.3818064
• 单一同位素质量: 358.14928433
• SMILES: c1(nc(c(o1)C)CN(Cc1cc(OC)ccc1)C)c1c(c(F)ccc1)F
• Canonical SMILES: COc1cccc(c1)CN(Cc1nc(oc1C)c1cccc(c1F)F)C
• InChI: InChI=1S/C20H20F2N2O2/c1-13-18(12-24(2)11-14-6-4-7-15(10-14)25-3)23-20(26-13)16-8-5-9-17(21)19(16)22/h4-10H,11-12H2,1-3H3
• InChIKey: AETDAQRNAJIREB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3640177
• LogD (pH = 7.4): 3.8219676
• Log P: 4.014543
• 摩尔折射率: 106.5478 cm^3
• 极化性: 36.834908 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: 3.9
• LOG S: -3.67
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5