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

• ChemBase编号: 682067
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(NCc2noc(c2)C)cc1
• Canonical SMILES: Cc1onc(c1)CNc1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C21H21N5O2/c1-15-12-18(25-27-15)14-23-19-11-10-17(13-22-19)21-24-20(26-28-21)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-13H,5,8-9,14H2,1H3,(H,22,23)
• InChIKey: PSXRDWFPQDSIHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: N-[(5-methylisoxazol-3-yl)methyl]-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 17.19538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3475914
• LogD (pH = 7.4): 4.455898
• Log P: 4.457479
• 摩尔折射率: 119.3565 cm^3
• 极化性: 40.102898 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.14
• LOG S: -5.47
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 8