4-(4-ethoxy-3-methylphenyl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]butan-1-one

• ChemBase编号: 419642
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C2N(C(=O)CCCc3cc(c(cc3)OCC)C)CCC2)nonc1C
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C20H27N3O3/c1-4-25-18-11-10-16(13-14(18)2)7-5-9-19(24)23-12-6-8-17(23)20-15(3)21-26-22-20/h10-11,13,17H,4-9,12H2,1-3H3
• InChIKey: LQSRQJHXKCBRHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]butan-1-one
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]butan-1-one
• 别名: 3-{1-[4-(4-ethoxy-3-methylphenyl)butanoyl]pyrrolidin-2-yl}-4-methyl-1,2,5-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.997013
• LogD (pH = 7.4): 2.9970133
• Log P: 2.9970133
• 摩尔折射率: 100.775 cm^3
• 极化性: 38.144024 Å^3
• 极化表面积: 68.46 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: 2.64
• LOG S: -4.06
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7