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

• ChemBase编号: 403729
• 分子式: C18H23F2N3O
• 平均质量: 335.3915264
• 单一同位素质量: 335.18091881
• SMILES: c1(nc(c(o1)C)CN(CC1CNCCC1)C)c1c(c(F)ccc1)F
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1F)F)CC1CCCNC1
• InChI: InChI=1S/C18H23F2N3O/c1-12-16(11-23(2)10-13-5-4-8-21-9-13)22-18(24-12)14-6-3-7-15(19)17(14)20/h3,6-7,13,21H,4-5,8-11H2,1-2H3
• InChIKey: SGVGKMQRDYHEHM-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}(methyl)(piperidin-3-ylmethyl)amine
• IUPAC传统名: {[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(piperidin-3-ylmethyl)amine
• 别名: 1-[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-(piperidin-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9067926
• LogD (pH = 7.4): -0.31415313
• Log P: 2.593657
• 摩尔折射率: 100.3476 cm^3
• 极化性: 34.73457 Å^3
• 极化表面积: 41.3 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: 1
• Log P: 2.81
• LOG S: -3.04
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 5