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

• ChemBase编号: 820248
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCCC1C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C21H24N2O4/c1-26-14-20(24)23-12-4-7-19(23)21(25)22-17-10-8-15(9-11-17)16-5-3-6-18(13-16)27-2/h3,5-6,8-11,13,19H,4,7,12,14H2,1-2H3,(H,22,25)
• InChIKey: MVUXMWUMDZITLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.2625349
• Log P: 2.2625353
• 摩尔折射率: 103.9603 cm^3
• 极化性: 40.887028 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.292228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2625353

Provided by Chembridge

• Log P: 3.06
• LOG S: -3.61
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1