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

• ChemBase编号: 606665
• 分子式: C21H20F2N2O3
• 平均质量: 386.3919064
• 单一同位素质量: 386.14419895
• SMILES: c1(nc(c(o1)C)CN(CC1Oc2c(OC1)cccc2)C)c1c(cc(cc1)F)F
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(cc1F)F)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H20F2N2O3/c1-13-18(24-21(27-13)16-8-7-14(22)9-17(16)23)11-25(2)10-15-12-26-19-5-3-4-6-20(19)28-15/h3-9,15H,10-12H2,1-2H3
• InChIKey: QXSFMKJZYNFBDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3607686
• LogD (pH = 7.4): 3.690451
• Log P: 3.8223617
• 摩尔折射率: 110.1886 cm^3
• 极化性: 38.66109 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.24
• LOG S: -4.44
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5