4-[5-({[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid

• ChemBase编号: 444901
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(noc1CN(Cc1nc(cc(c1)C)C)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: CN(Cc1cc(C)cc(n1)C)Cc1onc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H20N4O3/c1-12-8-13(2)20-16(9-12)10-23(3)11-17-21-18(22-26-17)14-4-6-15(7-5-14)19(24)25/h4-9H,10-11H2,1-3H3,(H,24,25)
• InChIKey: UPOUJVQWPSPROY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5634634
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9683034
• LogD (pH = 7.4): -0.089114554
• Log P: 1.0102502
• 摩尔折射率: 108.7773 cm^3
• 极化性: 37.31821 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.88
• LOG S: -3.78
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6