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

• ChemBase编号: 546252
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(onc1COC)c1cnc(NC2c3c(CCC2)cccc3)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)NC1CCCc2c1cccc2
• InChI: InChI=1S/C19H20N4O2/c1-24-12-18-22-19(25-23-18)14-9-10-17(20-11-14)21-16-8-4-6-13-5-2-3-7-15(13)16/h2-3,5,7,9-11,16H,4,6,8,12H2,1H3,(H,20,21)
• InChIKey: RDYYTEVZGPJIKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridin-2-amine
• IUPAC传统名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridin-2-amine
• 别名: 5-[3-(methoxymethyl)-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: 17.589638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6293411
• LogD (pH = 7.4): 3.734026
• Log P: 3.735547
• 摩尔折射率: 107.9983 cm^3
• 极化性: 36.480713 Å^3
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.73
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 4