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

• ChemBase编号: 741690
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1c(noc1CN1CCN(CC2OCCC2)CC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1noc(n1)CN1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C19H24N4O4/c24-19(25)15-5-3-14(4-6-15)18-20-17(27-21-18)13-23-9-7-22(8-10-23)12-16-2-1-11-26-16/h3-6,16H,1-2,7-13H2,(H,24,25)
• InChIKey: KXUNCJFKRHQWOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3151089
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.9273088
• LogD (pH = 7.4): -1.0906655
• Log P: -0.92965
• 摩尔折射率: 111.5159 cm^3
• 极化性: 38.770477 Å^3
• 极化表面积: 91.93 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: 8
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.67
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6