N-(3-ethylphenyl)-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-4-oxobutanamide

• ChemBase编号: 783832
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C2N(C(=O)CCC(=O)Nc3cc(ccc3)CC)CCC2)nonc1C
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C19H24N4O3/c1-3-14-6-4-7-15(12-14)20-17(24)9-10-18(25)23-11-5-8-16(23)19-13(2)21-26-22-19/h4,6-7,12,16H,3,5,8-11H2,1-2H3,(H,20,24)
• InChIKey: SPBOXOOZJUTACV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethylphenyl)-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-4-oxobutanamide
• IUPAC传统名: N-(3-ethylphenyl)-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-4-oxobutanamide
• 别名: N-(3-ethylphenyl)-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.184561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7781327
• LogD (pH = 7.4): 1.7781327
• Log P: 1.7781327
• 摩尔折射率: 99.4109 cm^3
• 极化性: 36.846714 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.54
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6