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

• ChemBase编号: 850602
• 分子式: C18H22F2N2O2
• 平均质量: 336.3762864
• 单一同位素质量: 336.16493439
• SMILES: n1c(oc(c1CN(CC1OCCC1)CC)C)c1cc(cc(c1)F)F
• Canonical SMILES: CCN(Cc1nc(oc1C)c1cc(F)cc(c1)F)CC1CCCO1
• InChI: InChI=1S/C18H22F2N2O2/c1-3-22(10-16-5-4-6-23-16)11-17-12(2)24-18(21-17)13-7-14(19)9-15(20)8-13/h7-9,16H,3-6,10-11H2,1-2H3
• InChIKey: XVISNWSKUZKNFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(ethyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: {[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(ethyl)(oxolan-2-ylmethyl)amine
• 别名: N-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(tetrahydro-2-furanylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1572237
• LogD (pH = 7.4): 2.824018
• Log P: 3.2231383
• 摩尔折射率: 98.4753 cm^3
• 极化性: 33.92574 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: 3.49
• LOG S: -3.44
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5