5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-(pyrrolidin-3-yl)pyridin-2-amine

• ChemBase编号: 673595
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(NC2CCNC2)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NC1CNCC1
• InChI: InChI=1S/C19H21N5O2/c1-25-16-5-2-13(3-6-16)10-18-23-19(26-24-18)14-4-7-17(21-11-14)22-15-8-9-20-12-15/h2-7,11,15,20H,8-10,12H2,1H3,(H,21,22)
• InChIKey: RDZHWWCRACONFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-(pyrrolidin-3-yl)pyridin-2-amine
• IUPAC传统名: 5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-(pyrrolidin-3-yl)pyridin-2-amine
• 别名: 5-[3-(4-methoxybenzyl)-1,2,4-oxadiazol-5-yl]-N-pyrrolidin-3-ylpyridin-2-amine

理论计算性质

JChem

• Acid pKa: 18.45381
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8876564
• LogD (pH = 7.4): -0.335831
• Log P: 2.4693851
• 摩尔折射率: 111.2266 cm^3
• 极化性: 37.99172 Å^3
• 极化表面积: 85.1 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: 2
• Log P: 2.89
• LOG S: -3.22
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 6