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

• ChemBase编号: 674145
• 分子式: C20H18FN5O2
• 平均质量: 379.3876232
• 单一同位素质量: 379.14445306
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(N(Cc2onc(c2)C)C)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C20H18FN5O2/c1-13-9-17(27-24-13)12-26(2)19-8-5-15(11-22-19)20-23-18(25-28-20)10-14-3-6-16(21)7-4-14/h3-9,11H,10,12H2,1-2H3
• InChIKey: DVPZRYNSUUPTQG-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-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-2-amine
• 别名: 5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0918617
• LogD (pH = 7.4): 4.1693945
• Log P: 4.1704826
• 摩尔折射率: 114.4472 cm^3
• 极化性: 38.029175 Å^3
• 极化表面积: 81.08 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: 6
• 质子供体: 0
• Log P: 2.95
• LOG S: -5.63
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6