1-(3-methoxypropanoyl)-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 531524
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1)C(=O)CCOC
• Canonical SMILES: COCCC(=O)N1CCCC1C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C22H26N2O3/c1-16-6-3-7-17(14-16)18-8-4-9-19(15-18)23-22(26)20-10-5-12-24(20)21(25)11-13-27-2/h3-4,6-9,14-15,20H,5,10-13H2,1-2H3,(H,23,26)
• InChIKey: YIONSRITAYHPKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropanoyl)-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(3-methoxypropanoyl)-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(3-methoxypropanoyl)-N-(3'-methyl-3-biphenylyl)prolinamide

理论计算性质

JChem

• Acid pKa: 13.217379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1706407
• LogD (pH = 7.4): 3.17064
• Log P: 3.1706407
• 摩尔折射率: 107.2377 cm^3
• 极化性: 41.98786 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.88
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5