N-[2-(4-methoxyphenyl)phenyl]-1-(pent-4-enoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 424584
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1CCCC1C(=O)Nc1ccccc1c1ccc(cc1)OC
• InChI: InChI=1S/C23H26N2O3/c1-3-4-11-22(26)25-16-7-10-21(25)23(27)24-20-9-6-5-8-19(20)17-12-14-18(28-2)15-13-17/h3,5-6,8-9,12-15,21H,1,4,7,10-11,16H2,2H3,(H,24,27)
• InChIKey: FTMLPWDRGVEZQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)phenyl]-1-(pent-4-enoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)phenyl]-1-(pent-4-enoyl)pyrrolidine-2-carboxamide
• 别名: N-(4'-methoxy-2-biphenylyl)-1-(4-pentenoyl)prolinamide

理论计算性质

JChem

• Acid pKa: 12.782654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.722342
• LogD (pH = 7.4): 3.7223403
• Log P: 3.722342
• 摩尔折射率: 111.3799 cm^3
• 极化性: 43.65783 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.95
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6