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

• ChemBase编号: 317582
• 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(N[C@@H](C(=O)OC)C)cc1
• Canonical SMILES: COC(=O)[C@H](Nc1ccc(cn1)c1onc(n1)Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C19H20N4O4/c1-12(19(24)26-3)21-16-9-6-14(11-20-16)18-22-17(23-27-18)10-13-4-7-15(25-2)8-5-13/h4-9,11-12H,10H2,1-3H3,(H,20,21)/t12-/m1/s1
• InChIKey: QDJOOCMFDDHXLC-GFCCVEGCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.968258
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.05066
• LogD (pH = 7.4): 3.0507905
• Log P: 3.0507922
• 摩尔折射率: 111.2832 cm^3
• 极化性: 37.97965 Å^3
• 极化表面积: 99.37 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: 7
• 质子供体: 1
• Log P: 2.79
• LOG S: -5.0
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 6