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

• ChemBase编号: 733676
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: n1c(noc1CNC[C@@H]1OCCC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1noc(n1)CNC[C@H]1CCCO1
• InChI: InChI=1S/C15H17N3O4/c19-15(20)11-5-3-10(4-6-11)14-17-13(22-18-14)9-16-8-12-2-1-7-21-12/h3-6,12,16H,1-2,7-9H2,(H,19,20)/t12-/m1/s1
• InChIKey: PUWAFFKSHZFYKT-GFCCVEGCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7220654
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8734473
• LogD (pH = 7.4): -1.2486827
• Log P: -0.8796443
• 摩尔折射率: 90.1711 cm^3
• 极化性: 30.623215 Å^3
• 极化表面积: 97.48 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: 2.05
• LOG S: -3.16
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 6