N-methyl-2-(2-oxopyrrolidin-1-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

• ChemBase编号: 461432
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: n1c(noc1CN(C(=O)CN1C(=O)CCC1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccc1)C)CN1CCCC1=O
• InChI: InChI=1S/C16H18N4O3/c1-19(15(22)11-20-9-5-8-14(20)21)10-13-17-16(18-23-13)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3
• InChIKey: SVIGMBOIKSZQLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxopyrrolidin-1-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(2-oxopyrrolidin-1-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• 别名: N-methyl-2-(2-oxo-1-pyrrolidinyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.427841
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9449104
• LogD (pH = 7.4): 0.9449104
• Log P: 0.9449104
• 摩尔折射率: 94.8216 cm^3
• 极化性: 32.16642 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.59
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5