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

• ChemBase编号: 453879
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: n1c(noc1CN(C(c1c(ccc(c1)C)OC)C(=O)O)C)c1ncccc1
• Canonical SMILES: COc1ccc(cc1C(N(Cc1onc(n1)c1ccccn1)C)C(=O)O)C
• InChI: InChI=1S/C19H20N4O4/c1-12-7-8-15(26-3)13(10-12)17(19(24)25)23(2)11-16-21-18(22-27-16)14-6-4-5-9-20-14/h4-10,17H,11H2,1-3H3,(H,24,25)
• InChIKey: DQOPGOYUECCPSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1146185
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5270998
• LogD (pH = 7.4): 0.015265436
• Log P: 1.8575472
• 摩尔折射率: 109.3729 cm^3
• 极化性: 38.126358 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: 2.0
• LOG S: -5.67
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 7