{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(ethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 849883
• 分子式: C19H19F2N3O
• 平均质量: 343.3704664
• 单一同位素质量: 343.14961868
• SMILES: c1(nc(c(o1)C)CN(Cc1ccncc1)CC)c1c(c(F)ccc1)F
• Canonical SMILES: CCN(Cc1nc(oc1C)c1cccc(c1F)F)Cc1ccncc1
• InChI: InChI=1S/C19H19F2N3O/c1-3-24(11-14-7-9-22-10-8-14)12-17-13(2)25-19(23-17)15-5-4-6-16(20)18(15)21/h4-10H,3,11-12H2,1-2H3
• InChIKey: NQSDFMBPPMSZPL-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}(ethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(ethyl)(pyridin-4-ylmethyl)amine
• 别名: N-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6470681
• LogD (pH = 7.4): 3.1139517
• Log P: 3.3113499
• 摩尔折射率: 102.6763 cm^3
• 极化性: 35.25883 Å^3
• 极化表面积: 42.16 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: 3.01
• LOG S: -3.26
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5