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

• ChemBase编号: 560195
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(NC2CC(OCC2)(C)C)cc1
• Canonical SMILES: CC1(C)OCCC(C1)Nc1ccc(cn1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-21(2)13-17(10-11-26-21)23-18-9-8-16(14-22-18)20-24-19(25-27-20)12-15-6-4-3-5-7-15/h3-9,14,17H,10-13H2,1-2H3,(H,22,23)
• InChIKey: RLCAUILTGBLXPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.077982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.475825
• LogD (pH = 7.4): 3.5902977
• Log P: 3.5919821
• 摩尔折射率: 117.0049 cm^3
• 极化性: 40.164127 Å^3
• 极化表面积: 73.07 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: 3.26
• LOG S: -5.84
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 5