methyl 4-({5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)butanoate

• ChemBase编号: 549771
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(noc1c1cnc(NCCCC(=O)OC)cc1)c1c(C)cccc1
• Canonical SMILES: COC(=O)CCCNc1ccc(cn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C19H20N4O3/c1-13-6-3-4-7-15(13)18-22-19(26-23-18)14-9-10-16(21-12-14)20-11-5-8-17(24)25-2/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3,(H,20,21)
• InChIKey: RWPMEGKCKPOHAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)butanoate
• IUPAC传统名: methyl 4-({5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)butanoate
• 别名: methyl 4-({5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}amino)butanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6004157
• LogD (pH = 7.4): 3.7226725
• Log P: 3.7244897
• 摩尔折射率: 120.8865 cm^3
• 极化性: 37.972572 Å^3
• 极化表面积: 90.14 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: 3.56
• LOG S: -5.49
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7