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

• ChemBase编号: 655735
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c(onc1CN1CC(Cc2cc(C(=O)O)ccc2)CC1)C(C)(C)C
• Canonical SMILES: OC(=O)c1cccc(c1)CC1CCN(C1)Cc1noc(n1)C(C)(C)C
• InChI: InChI=1S/C19H25N3O3/c1-19(2,3)18-20-16(21-25-18)12-22-8-7-14(11-22)9-13-5-4-6-15(10-13)17(23)24/h4-6,10,14H,7-9,11-12H2,1-3H3,(H,23,24)
• InChIKey: HNOLZTDWAAEOFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9012132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4778622
• LogD (pH = 7.4): 1.004801
• Log P: 1.4675938
• 摩尔折射率: 96.8354 cm^3
• 极化性: 36.423836 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: 3.39
• LOG S: -4.6
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6