[(2,3-difluoro-6-methoxyphenyl)methyl](ethyl)[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amine

• ChemBase编号: 436990
• 分子式: C15H19F2N3O2
• 平均质量: 311.3270664
• 单一同位素质量: 311.1445333
• SMILES: c1(c(c(ccc1OC)F)F)CN(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(Cc1c(OC)ccc(c1F)F)Cc1nnc(o1)CC
• InChI: InChI=1S/C15H19F2N3O2/c1-4-13-18-19-14(22-13)9-20(5-2)8-10-12(21-3)7-6-11(16)15(10)17/h6-7H,4-5,8-9H2,1-3H3
• InChIKey: XGFDSUQTGDPHEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-difluoro-6-methoxyphenyl)methyl](ethyl)[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: [(2,3-difluoro-6-methoxyphenyl)methyl](ethyl)[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: (2,3-difluoro-6-methoxybenzyl)ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8787214
• LogD (pH = 7.4): 2.0000741
• Log P: 2.001863
• 摩尔折射率: 80.1781 cm^3
• 极化性: 29.48667 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -2.99
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7