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

• ChemBase编号: 855195
• 分子式: C16H14N4O3
• 平均质量: 310.30736
• 单一同位素质量: 310.10659033
• SMILES: n1c(noc1CNCc1ccncc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1noc(n1)CNCc1ccncc1
• InChI: InChI=1S/C16H14N4O3/c21-16(22)13-3-1-12(2-4-13)15-19-14(23-20-15)10-18-9-11-5-7-17-8-6-11/h1-8,18H,9-10H2,(H,21,22)
• InChIKey: GXPYKUHNRGUDHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8721056
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.58710414
• LogD (pH = 7.4): -1.2444348
• Log P: -0.5821502
• 摩尔折射率: 94.3721 cm^3
• 极化性: 31.956455 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