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

• ChemBase编号: 626633
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)C(C)(C)C)C(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN1C(=O)C(C)(C)C
• InChI: InChI=1S/C23H28N2O3/c1-23(2,3)22(27)25-14-6-9-20(25)21(26)24-18-12-10-16(11-13-18)17-7-5-8-19(15-17)28-4/h5,7-8,10-13,15,20H,6,9,14H2,1-4H3,(H,24,26)
• InChIKey: VNWOPSNZBJIRQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.292274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2361927
• LogD (pH = 7.4): 4.2361927
• Log P: 4.236193
• 摩尔折射率: 111.2093 cm^3
• 极化性: 43.894543 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: 3.97
• LOG S: -4.85
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4