3-[(1-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidin-3-yl)methyl]benzoic acid

• ChemBase编号: 442170
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: n1c(onc1CN1CC(Cc2cc(C(=O)O)ccc2)CC1)c1occc1
• Canonical SMILES: OC(=O)c1cccc(c1)CC1CCN(C1)Cc1noc(n1)c1ccco1
• InChI: InChI=1S/C19H19N3O4/c23-19(24)15-4-1-3-13(10-15)9-14-6-7-22(11-14)12-17-20-18(26-21-17)16-5-2-8-25-16/h1-5,8,10,14H,6-7,9,11-12H2,(H,23,24)
• InChIKey: WEORNPUYYGKBMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidin-3-yl)methyl]benzoic acid
• IUPAC传统名: 3-[(1-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidin-3-yl)methyl]benzoic acid
• 别名: 3-[(1-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-3-pyrrolidinyl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8935778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43154386
• LogD (pH = 7.4): 0.17454347
• Log P: 0.4261261
• 摩尔折射率: 106.1848 cm^3
• 极化性: 36.31522 Å^3
• 极化表面积: 92.6 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: 1
• Log P: 3.14
• LOG S: -4.46
• 极化表面积: 92.6 Å^2
• 可自由旋转的化学键: 6