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

• ChemBase编号: 367333
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(onc1COc1ccccc1)c1cnc(NCCN2CCCC2)cc1
• Canonical SMILES: c1ccc(cc1)OCc1noc(n1)c1ccc(nc1)NCCN1CCCC1
• InChI: InChI=1S/C20H23N5O2/c1-2-6-17(7-3-1)26-15-19-23-20(27-24-19)16-8-9-18(22-14-16)21-10-13-25-11-4-5-12-25/h1-3,6-9,14H,4-5,10-13,15H2,(H,21,22)
• InChIKey: RRUIDZMLIQQCIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-[2-(pyrrolidin-1-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-[2-(pyrrolidin-1-yl)ethyl]pyridin-2-amine
• 别名: 5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1-pyrrolidinyl)ethyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.394552
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.11466738
• LogD (pH = 7.4): 1.8742852
• Log P: 3.1702802
• 摩尔折射率: 116.2727 cm^3
• 极化性: 39.91516 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: 3.18
• LOG S: -3.93
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 8