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

• ChemBase编号: 749825
• 分子式: C16H14N4O3
• 平均质量: 310.30736
• 单一同位素质量: 310.10659033
• SMILES: n1c(noc1CNCc1ncccc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1noc(n1)CNCc1ccccn1
• InChI: InChI=1S/C16H14N4O3/c21-16(22)12-6-4-11(5-7-12)15-19-14(23-20-15)10-17-9-13-3-1-2-8-18-13/h1-8,17H,9-10H2,(H,21,22)
• InChIKey: UCXRCUQQRFIQKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.2675695
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.061612654
• LogD (pH = 7.4): -1.2276073
• Log P: 0.041111186
• 摩尔折射率: 93.8499 cm^3
• 极化性: 31.95752 Å^3
• 极化表面积: 101.14 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: 2.5
• LOG S: -2.3
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 6