2-[methyl(pyridin-2-ylmethyl)amino]-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 695931
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)CN(Cc2ncccc2)C)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC1c1onc(n1)c1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C21H23N5O2/c1-25(14-17-10-5-6-12-22-17)15-19(27)26-13-7-11-18(26)21-23-20(24-28-21)16-8-3-2-4-9-16/h2-6,8-10,12,18H,7,11,13-15H2,1H3
• InChIKey: PGZFDWFQRQRZRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-2-ylmethyl)amino]-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[methyl(pyridin-2-ylmethyl)amino]-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
• 别名: N-methyl-2-oxo-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-N-(2-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1037838
• LogD (pH = 7.4): 2.6381054
• Log P: 2.6517527
• 摩尔折射率: 116.8749 cm^3
• 极化性: 41.14402 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: 2.55
• LOG S: -2.83
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6