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

• ChemBase编号: 348902
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(NCC2OCCOC2)cc1
• Canonical SMILES: C1COC(CO1)CNc1ccc(cn1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H20N4O3/c1-2-4-14(5-3-1)10-18-22-19(26-23-18)15-6-7-17(20-11-15)21-12-16-13-24-8-9-25-16/h1-7,11,16H,8-10,12-13H2,(H,20,21)
• InChIKey: YIONYVGOYVYLGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.308556
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6430218
• LogD (pH = 7.4): 2.7596493
• Log P: 2.7613704
• 摩尔折射率: 109.2606 cm^3
• 极化性: 37.183636 Å^3
• 极化表面积: 82.3 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: 1
• Log P: 2.13
• LOG S: -4.23
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 6