N-[4-(3-methoxyphenyl)phenyl]-1-propanoylpyrrolidine-2-carboxamide

• ChemBase编号: 590830
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCCC1C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C21H24N2O3/c1-3-20(24)23-13-5-8-19(23)21(25)22-17-11-9-15(10-12-17)16-6-4-7-18(14-16)26-2/h4,6-7,9-12,14,19H,3,5,8,13H2,1-2H3,(H,22,25)
• InChIKey: YKDAYPOIVSWGLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methoxyphenyl)phenyl]-1-propanoylpyrrolidine-2-carboxamide
• IUPAC传统名: N-[4-(3-methoxyphenyl)phenyl]-1-propanoylpyrrolidine-2-carboxamide
• 别名: N-(3'-methoxy-4-biphenylyl)-1-propionylprolinamide

理论计算性质

JChem

• Acid pKa: 13.292289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1371927
• LogD (pH = 7.4): 3.1371922
• Log P: 3.1371927
• 摩尔折射率: 102.1338 cm^3
• 极化性: 40.205265 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.48
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3