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

• ChemBase编号: 680523
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(NCCC(=O)OC)cc1
• Canonical SMILES: COC(=O)CCNc1ccc(cn1)c1onc(n1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H20N4O4/c1-25-15-6-3-13(4-7-15)11-17-22-19(27-23-17)14-5-8-16(21-12-14)20-10-9-18(24)26-2/h3-8,12H,9-11H2,1-2H3,(H,20,21)
• InChIKey: NBPRFZRTOFJHBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]propanoate
• IUPAC传统名: methyl 3-[(5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]propanoate
• 别名: methyl N-{5-[3-(4-methoxybenzyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-beta-alaninate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6314769
• LogD (pH = 7.4): 2.7158816
• Log P: 2.7170768
• 摩尔折射率: 111.4887 cm^3
• 极化性: 37.984695 Å^3
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.79
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 7