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

• ChemBase编号: 455182
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(oc(n1)CN1CC(Cc2ccc(C(=O)O)cc2)CC1)C(C)C
• Canonical SMILES: CC(c1nnc(o1)CN1CCC(C1)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C18H23N3O3/c1-12(2)17-20-19-16(24-17)11-21-8-7-14(10-21)9-13-3-5-15(6-4-13)18(22)23/h3-6,12,14H,7-11H2,1-2H3,(H,22,23)
• InChIKey: KDMDVVAYXCACJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.064684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33448353
• LogD (pH = 7.4): -0.45954672
• Log P: -0.33014506
• 摩尔折射率: 92.4602 cm^3
• 极化性: 34.5875 Å^3
• 极化表面积: 79.46 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: 6
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.2
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6