N-methyl-2-(3-phenylpyrrolidin-1-yl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 860076
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(noc1CN(C(=O)CN1CC(CC1)c1ccccc1)C)c1ncccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccn1)C)CN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-25(14-19-23-21(24-28-19)18-9-5-6-11-22-18)20(27)15-26-12-10-17(13-26)16-7-3-2-4-8-16/h2-9,11,17H,10,12-15H2,1H3
• InChIKey: DNBKSAYWSVCSNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-phenylpyrrolidin-1-yl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(3-phenylpyrrolidin-1-yl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: N-methyl-2-(3-phenyl-1-pyrrolidinyl)-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.46177825
• LogD (pH = 7.4): 2.1272335
• Log P: 2.5172508
• 摩尔折射率: 117.2338 cm^3
• 极化性: 41.08354 Å^3
• 极化表面积: 75.36 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: 0
• Log P: 2.35
• LOG S: -3.96
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6