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

• ChemBase编号: 490553
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: n1c(onc1COC)c1cnc(NCC2(OCCC2)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)NCC1(C)CCCO1
• InChI: InChI=1S/C15H20N4O3/c1-15(6-3-7-21-15)10-17-12-5-4-11(8-16-12)14-18-13(9-20-2)19-22-14/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,16,17)
• InChIKey: CIRPTWVJJJUDGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methyloxolan-2-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methyloxolan-2-yl)methyl]pyridin-2-amine
• 别名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methyltetrahydrofuran-2-yl)methyl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 18.266613
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4308527
• LogD (pH = 7.4): 1.5465829
• Log P: 1.5482888
• 摩尔折射率: 94.0968 cm^3
• 极化性: 31.376188 Å^3
• 极化表面积: 82.3 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: 1
• Log P: 1.88
• LOG S: -3.02
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 6