1-(4-ethoxy-3-methylphenyl)-4-[2-(pyridin-2-yl)pyrrolidin-1-yl]butane-1,4-dione

• ChemBase编号: 735799
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)CCC(=O)c2cc(c(cc2)OCC)C)C(c2ncccc2)CCC1
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C22H26N2O3/c1-3-27-21-11-9-17(15-16(21)2)20(25)10-12-22(26)24-14-6-8-19(24)18-7-4-5-13-23-18/h4-5,7,9,11,13,15,19H,3,6,8,10,12,14H2,1-2H3
• InChIKey: AAPHMAPNUXBRDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethoxy-3-methylphenyl)-4-[2-(pyridin-2-yl)pyrrolidin-1-yl]butane-1,4-dione
• IUPAC传统名: 1-(4-ethoxy-3-methylphenyl)-4-[2-(pyridin-2-yl)pyrrolidin-1-yl]butane-1,4-dione
• 别名: 1-(4-ethoxy-3-methylphenyl)-4-oxo-4-(2-pyridin-2-ylpyrrolidin-1-yl)butan-1-one

理论计算性质

JChem

• Acid pKa: 15.140598
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9004772
• LogD (pH = 7.4): 2.9145672
• Log P: 2.91475
• 摩尔折射率: 104.4425 cm^3
• 极化性: 40.40763 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.0
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 7