{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]methylamine

• ChemBase编号: 763401
• 分子式: C17H19F2N5O
• 平均质量: 347.3624664
• 单一同位素质量: 347.15576669
• SMILES: n1c(oc(c1CN(Cc1n(cnn1)CC)C)C)c1cc(cc(c1)F)F
• Canonical SMILES: CCn1cnnc1CN(Cc1nc(oc1C)c1cc(F)cc(c1)F)C
• InChI: InChI=1S/C17H19F2N5O/c1-4-24-10-20-22-16(24)9-23(3)8-15-11(2)25-17(21-15)12-5-13(18)7-14(19)6-12/h5-7,10H,4,8-9H2,1-3H3
• InChIKey: OPAQDSAVMRYHIX-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}[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]methylamine
• IUPAC传统名: {[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(4-ethyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: 1-[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5795641
• LogD (pH = 7.4): 1.7443796
• Log P: 1.7469432
• 摩尔折射率: 102.2279 cm^3
• 极化性: 33.922 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.41
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6