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

• ChemBase编号: 486524
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(onc1C(C)C)C1N(C(=O)CN(Cc2cnccc2)C)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC1c1onc(n1)C(C)C)Cc1cccnc1
• InChI: InChI=1S/C18H25N5O2/c1-13(2)17-20-18(25-21-17)15-7-5-9-23(15)16(24)12-22(3)11-14-6-4-8-19-10-14/h4,6,8,10,13,15H,5,7,9,11-12H2,1-3H3
• InChIKey: CTIXCHCESGNLBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.57767665
• LogD (pH = 7.4): 1.7500981
• Log P: 1.8349341
• 摩尔折射率: 95.8118 cm^3
• 极化性: 36.328426 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: 0.92
• LOG S: -1.19
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6