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

• ChemBase编号: 341618
• 分子式: C20H20F3N5O2
• 平均质量: 419.4003096
• 单一同位素质量: 419.15690957
• SMILES: n1c(noc1c1cnc(NCCN2CCOCC2)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)c1noc(n1)c1ccc(nc1)NCCN1CCOCC1)(F)F
• InChI: InChI=1S/C20H20F3N5O2/c21-20(22,23)16-3-1-2-14(12-16)18-26-19(30-27-18)15-4-5-17(25-13-15)24-6-7-28-8-10-29-11-9-28/h1-5,12-13H,6-11H2,(H,24,25)
• InChIKey: FSIGVELUJWCXOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.399782
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.812584
• LogD (pH = 7.4): 3.6981177
• Log P: 3.7361393
• 摩尔折射率: 128.6045 cm^3
• 极化性: 39.818745 Å^3
• 极化表面积: 76.31 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: 6
• 质子供体: 1
• Log P: 4.36
• LOG S: -4.97
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 7