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

• ChemBase编号: 557383
• 分子式: C22H19F2N3O
• 平均质量: 379.4025664
• 单一同位素质量: 379.14961868
• SMILES: c1(nc(c(o1)C)CN(Cc1c2c(cncc2)ccc1)C)c1c(cc(cc1)F)F
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1nc(oc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C22H19F2N3O/c1-14-21(26-22(28-14)19-7-6-17(23)10-20(19)24)13-27(2)12-16-5-3-4-15-11-25-9-8-18(15)16/h3-11H,12-13H2,1-2H3
• InChIKey: HHDTZLNTLUVOMQ-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}(isoquinolin-5-ylmethyl)methylamine
• IUPAC传统名: {[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isoquinolin-5-ylmethyl)methylamine
• 别名: 1-[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-(5-isoquinolinylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6825489
• LogD (pH = 7.4): 3.464301
• Log P: 3.9440188
• 摩尔折射率: 114.3779 cm^3
• 极化性: 40.896614 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.04
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5