N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 787391
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nnc(o1)CC)CN(C(=O)C(N1CCCC1)c1cnccc1)CC
• Canonical SMILES: CCN(C(=O)C(c1cccnc1)N1CCCC1)Cc1nnc(o1)CC
• InChI: InChI=1S/C18H25N5O2/c1-3-15-20-21-16(25-15)13-22(4-2)18(24)17(23-10-5-6-11-23)14-8-7-9-19-12-14/h7-9,12,17H,3-6,10-11,13H2,1-2H3
• InChIKey: JTEKBFUDNCYRMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1239909
• LogD (pH = 7.4): 0.24497367
• Log P: 0.39260456
• 摩尔折射率: 96.1117 cm^3
• 极化性: 36.327526 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.17
• LOG S: -1.4
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 7