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

• ChemBase编号: 673244
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: n1c(noc1c1cnc(N(CC2OCCOC2)C)cc1)c1c(F)cccc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)c1ccccc1F)CC1COCCO1
• InChI: InChI=1S/C19H19FN4O3/c1-24(11-14-12-25-8-9-26-14)17-7-6-13(10-21-17)19-22-18(23-27-19)15-4-2-3-5-16(15)20/h2-7,10,14H,8-9,11-12H2,1H3
• InChIKey: SKXUMVLAPVFZOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5059736
• LogD (pH = 7.4): 3.590163
• Log P: 3.5913548
• 摩尔折射率: 119.7766 cm^3
• 极化性: 37.635395 Å^3
• 极化表面积: 73.51 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: 6
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.85
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5