2-(6-methoxypyridin-3-yl)-2-[methyl({[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amino]acetic acid

• ChemBase编号: 410506
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: n1c(noc1C(C)C)CN(C(C(=O)O)c1cnc(cc1)OC)C
• Canonical SMILES: COc1ccc(cn1)C(N(Cc1noc(n1)C(C)C)C)C(=O)O
• InChI: InChI=1S/C15H20N4O4/c1-9(2)14-17-11(18-23-14)8-19(3)13(15(20)21)10-5-6-12(22-4)16-7-10/h5-7,9,13H,8H2,1-4H3,(H,20,21)
• InChIKey: DLASQQVHBPPTTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxypyridin-3-yl)-2-[methyl({[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amino]acetic acid
• IUPAC传统名: {[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}(6-methoxypyridin-3-yl)acetic acid
• 别名: [[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino](6-methoxypyridin-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.6834037
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.50037783
• LogD (pH = 7.4): -1.0772164
• Log P: 1.5319262
• 摩尔折射率: 83.4319 cm^3
• 极化性: 31.587732 Å^3
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.21
• LOG S: -5.49
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 7