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

• ChemBase编号: 467576
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: n1c(noc1CN(C(C(=O)O)c1ccc(cc1)CO)C)C(C)C
• Canonical SMILES: OCc1ccc(cc1)C(N(Cc1onc(n1)C(C)C)C)C(=O)O
• InChI: InChI=1S/C16H21N3O4/c1-10(2)15-17-13(23-18-15)8-19(3)14(16(21)22)12-6-4-11(9-20)5-7-12/h4-7,10,14,20H,8-9H2,1-3H3,(H,21,22)
• InChIKey: LYKVEHACUDXESJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1304457
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6608732
• LogD (pH = 7.4): -0.8263326
• Log P: 0.93683577
• 摩尔折射率: 85.628 cm^3
• 极化性: 32.38129 Å^3
• 极化表面积: 99.69 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: 7
• 质子供体: 2
• Log P: 1.92
• LOG S: -5.24
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 7