1-ethyl-4-{[({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 700288
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(CC1CN(C(=O)C1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1onc(n1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C18H23FN4O2/c1-3-23-11-14(9-18(23)24)10-22(2)12-17-20-16(21-25-17)8-13-5-4-6-15(19)7-13/h4-7,14H,3,8-12H2,1-2H3
• InChIKey: FBBXIPFXNQQTJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{[({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)amino]methyl}pyrrolidin-2-one
• 别名: 1-ethyl-4-{[{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24202016
• LogD (pH = 7.4): 1.7136302
• Log P: 1.913455
• 摩尔折射率: 94.0499 cm^3
• 极化性: 35.075695 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -0.92
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6