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

• ChemBase编号: 856199
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(noc1c1cnc(NCC2OCCOC2)cc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)c1ccc(nc1)NCC1COCCO1
• InChI: InChI=1S/C19H20N4O3/c1-13-4-2-3-5-16(13)18-22-19(26-23-18)14-6-7-17(20-10-14)21-11-15-12-24-8-9-25-15/h2-7,10,15H,8-9,11-12H2,1H3,(H,20,21)
• InChIKey: MCQIYJOHBWKUAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.298227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1806567
• LogD (pH = 7.4): 3.2966886
• Log P: 3.2983994
• 摩尔折射率: 120.3666 cm^3
• 极化性: 37.864155 Å^3
• 极化表面积: 82.3 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: 1
• Log P: 2.59
• LOG S: -4.28
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 5