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

• ChemBase编号: 682269
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n1c(noc1c1cnc(NCc2noc(c2)C)cc1)c1c(C)cccc1
• Canonical SMILES: Cc1onc(c1)CNc1ccc(cn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C19H17N5O2/c1-12-5-3-4-6-16(12)18-22-19(26-24-18)14-7-8-17(20-10-14)21-11-15-9-13(2)25-23-15/h3-10H,11H2,1-2H3,(H,20,21)
• InChIKey: SMITVIXZOXNNJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: N-[(5-methyl-3-isoxazolyl)methyl]-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinamine

理论计算性质

JChem

• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.184156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0447717
• LogD (pH = 7.4): 4.152459
• Log P: 4.15403
• 摩尔折射率: 121.2605 cm^3
• 极化性: 37.178596 Å^3

Provided by Chembridge

• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 2.74
• LOG S: -5.51