N-[2-(dimethylamino)ethyl]-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 819197
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(onc1COc1ccccc1)c1cnc(NCCN(C)C)cc1
• Canonical SMILES: CN(CCNc1ccc(cn1)c1onc(n1)COc1ccccc1)C
• InChI: InChI=1S/C18H21N5O2/c1-23(2)11-10-19-16-9-8-14(12-20-16)18-21-17(22-25-18)13-24-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,19,20)
• InChIKey: OBNUGOWKZOHMNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: N,N-dimethyl-N'-{5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 19.39617
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.31068325
• LogD (pH = 7.4): 1.4388193
• Log P: 2.7952068
• 摩尔折射率: 108.7317 cm^3
• 极化性: 36.960632 Å^3
• 极化表面积: 76.31 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: 3.13
• LOG S: -3.34
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 8