N,N-dimethyl-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 841448
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c(onc1c1ccccc1)c1c(C(=O)N2CC(CC2)N(C)C)cccc1
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1ccccc1c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H22N4O2/c1-24(2)16-12-13-25(14-16)21(26)18-11-7-6-10-17(18)20-22-19(23-27-20)15-8-4-3-5-9-15/h3-11,16H,12-14H2,1-2H3
• InChIKey: XKIUYYFOWIXQFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoyl]pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2642418
• LogD (pH = 7.4): 1.9834297
• Log P: 3.4102728
• 摩尔折射率: 126.6443 cm^3
• 极化性: 40.683804 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.19
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4