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

• ChemBase编号: 649917
• 分子式: C20H16FN5O
• 平均质量: 361.3723432
• 单一同位素质量: 361.13388838
• SMILES: n1c(noc1c1cnc(NCc2ncccc2C)cc1)c1c(F)cccc1
• Canonical SMILES: Cc1cccnc1CNc1ccc(cn1)c1onc(n1)c1ccccc1F
• InChI: InChI=1S/C20H16FN5O/c1-13-5-4-10-22-17(13)12-24-18-9-8-14(11-23-18)20-25-19(26-27-20)15-6-2-3-7-16(15)21/h2-11H,12H2,1H3,(H,23,24)
• InChIKey: YXNNCVCKDCXQDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-methylpyridin-2-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-methylpyridin-2-yl)methyl]pyridin-2-amine
• 别名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-methyl-2-pyridinyl)methyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 17.307224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3266854
• LogD (pH = 7.4): 4.4457793
• Log P: 4.4475017
• 摩尔折射率: 122.7283 cm^3
• 极化性: 38.194134 Å^3
• 极化表面积: 76.73 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: 1
• Log P: 3.39
• LOG S: -5.97
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5