N-(2,4-dimethylphenyl)-3-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropanamide

• ChemBase编号: 780923
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)CC(=O)Nc2c(cc(cc2)C)C)C(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CC(=O)N1CCCC1c1ccccc1C
• InChI: InChI=1S/C22H26N2O2/c1-15-10-11-19(17(3)13-15)23-21(25)14-22(26)24-12-6-9-20(24)18-8-5-4-7-16(18)2/h4-5,7-8,10-11,13,20H,6,9,12,14H2,1-3H3,(H,23,25)
• InChIKey: XCRZRWGAYNKEPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-3-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropanamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-3-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropanamide
• 别名: N-(2,4-dimethylphenyl)-3-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 13.156597
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.473896
• LogD (pH = 7.4): 4.473895
• Log P: 4.473896
• 摩尔折射率: 105.8281 cm^3
• 极化性: 39.784576 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.62
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4