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

• ChemBase编号: 691263
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1c(noc1CN(CCCN(C)C)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc(cc1)C(=O)O)CCCN(C)C
• InChI: InChI=1S/C16H22N4O3/c1-19(2)9-4-10-20(3)11-14-17-15(18-23-14)12-5-7-13(8-6-12)16(21)22/h5-8H,4,9-11H2,1-3H3,(H,21,22)
• InChIKey: IRNZWYBZBAPZHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.71799
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4989032
• LogD (pH = 7.4): -1.0503674
• Log P: -1.0478189
• 摩尔折射率: 100.0956 cm^3
• 极化性: 33.99073 Å^3
• 极化表面积: 82.7 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: 2.74
• LOG S: -3.86
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 8