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

• ChemBase编号: 859555
• 分子式: C19H22N4O5
• 平均质量: 386.40178
• 单一同位素质量: 386.15901982
• SMILES: n1c(noc1CN1CCN(C(=O)C2OCCC2)CC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1onc(n1)c1ccc(cc1)C(=O)O)C1CCCO1
• InChI: InChI=1S/C19H22N4O5/c24-18(15-2-1-11-27-15)23-9-7-22(8-10-23)12-16-20-17(21-28-16)13-3-5-14(6-4-13)19(25)26/h3-6,15H,1-2,7-12H2,(H,25,26)
• InChIKey: AGFHVJHBQWRVIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6805022
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.69239485
• LogD (pH = 7.4): -2.045798
• Log P: -0.47434756
• 摩尔折射率: 111.2721 cm^3
• 极化性: 38.506214 Å^3
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.67
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 5