5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridin-2-amine

• ChemBase编号: 625055
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c(onc1CCOC)c1cnc(NC2c3c(CCC2)cccc3)cc1
• Canonical SMILES: COCCc1noc(n1)c1ccc(nc1)NC1CCCc2c1cccc2
• InChI: InChI=1S/C20H22N4O2/c1-25-12-11-19-23-20(26-24-19)15-9-10-18(21-13-15)22-17-8-4-6-14-5-2-3-7-16(14)17/h2-3,5,7,9-10,13,17H,4,6,8,11-12H2,1H3,(H,21,22)
• InChIKey: HQVQJKOUZCZXPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridin-2-amine
• IUPAC传统名: 5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridin-2-amine
• 别名: 5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 17.604517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8196707
• LogD (pH = 7.4): 3.924799
• Log P: 3.9263275
• 摩尔折射率: 112.6977 cm^3
• 极化性: 38.2441 Å^3
• 极化表面积: 73.07 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: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -5.17
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 5