5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-methyl-N-(oxan-4-yl)pyridin-2-amine

• ChemBase编号: 366257
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(N(C2CCOCC2)C)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N(C1CCOCC1)C
• InChI: InChI=1S/C20H21FN4O2/c1-25(17-8-10-26-11-9-17)19-7-4-15(13-22-19)20-23-18(24-27-20)12-14-2-5-16(21)6-3-14/h2-7,13,17H,8-12H2,1H3
• InChIKey: ZBPURLOJPDAOJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-methyl-N-(oxan-4-yl)pyridin-2-amine
• IUPAC传统名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-methyl-N-(oxan-4-yl)pyridin-2-amine
• 别名: 5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(tetrahydro-2H-pyran-4-yl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.735046
• LogD (pH = 7.4): 3.8181345
• Log P: 3.8193092
• 摩尔折射率: 112.3991 cm^3
• 极化性: 37.998898 Å^3
• 极化表面积: 64.28 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: 2.57
• LOG S: -4.92
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5