N,N-dimethyl-1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrrolidin-3-amine

• ChemBase编号: 721083
• 分子式: C20H20F3N5O
• 平均质量: 403.4009096
• 单一同位素质量: 403.16199495
• SMILES: n1c(noc1c1cnc(N2CC(CC2)N(C)C)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN(C1CCN(C1)c1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H20F3N5O/c1-27(2)16-8-9-28(12-16)17-7-6-14(11-24-17)19-25-18(26-29-19)13-4-3-5-15(10-13)20(21,22)23/h3-7,10-11,16H,8-9,12H2,1-2H3
• InChIKey: IWUQLZLELMAVKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3325037
• LogD (pH = 7.4): 2.9756436
• Log P: 4.6347623
• 摩尔折射率: 126.3314 cm^3
• 极化性: 39.077553 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 4.25
• LOG S: -4.76
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5