2-[methyl({5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl})amino]ethan-1-ol

• ChemBase编号: 555994
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N(CCO)C)cc1
• Canonical SMILES: OCCN(c1ccc(cn1)c1onc(n1)CCCc1ccccc1)C
• InChI: InChI=1S/C19H22N4O2/c1-23(12-13-24)18-11-10-16(14-20-18)19-21-17(22-25-19)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-11,14,24H,5,8-9,12-13H2,1H3
• InChIKey: SXOXSZFUQMSGKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl})amino]ethan-1-ol
• IUPAC传统名: 2-[methyl({5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl})amino]ethanol
• 别名: 2-(methyl{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.577179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8200243
• LogD (pH = 7.4): 3.9054313
• Log P: 3.9066422
• 摩尔折射率: 109.2015 cm^3
• 极化性: 37.063236 Å^3
• 极化表面积: 75.28 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: 5
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.86
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 8