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

• ChemBase编号: 761523
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCCC1C(=O)Nc1ccccc1c1ccc(cc1)OC
• InChI: InChI=1S/C21H24N2O3/c1-3-20(24)23-14-6-9-19(23)21(25)22-18-8-5-4-7-17(18)15-10-12-16(26-2)13-11-15/h4-5,7-8,10-13,19H,3,6,9,14H2,1-2H3,(H,22,25)
• InChIKey: NITKEQSOWNTBEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.782655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1371927
• LogD (pH = 7.4): 3.137191
• Log P: 3.1371927
• 摩尔折射率: 102.1338 cm^3
• 极化性: 40.20596 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: 2.23
• LOG S: -4.29
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3