3-[5-({[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}carbamoyl)pyridin-2-yl]benzoic acid

• ChemBase编号: 646499
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: n1c(onc1CNC(=O)c1cnc(c2cc(C(=O)O)ccc2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)c1cccc(c1)C(=O)O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C19H18N4O4/c1-11(2)18-22-16(23-27-18)10-21-17(24)14-6-7-15(20-9-14)12-4-3-5-13(8-12)19(25)26/h3-9,11H,10H2,1-2H3,(H,21,24)(H,25,26)
• InChIKey: BYQFBZJCBZGSKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9995177
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.227069
• LogD (pH = 7.4): -0.43037257
• Log P: 2.4764297
• 摩尔折射率: 98.2781 cm^3
• 极化性: 37.550686 Å^3
• 极化表面积: 118.21 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: 2
• Log P: 2.23
• LOG S: -3.78
• 极化表面积: 118.21 Å^2
• 可自由旋转的化学键: 6