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

• ChemBase编号: 717290
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)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
• InChI: InChI=1S/C22H26N2O3/c1-15(2)22(26)24-13-5-8-20(24)21(25)23-18-11-9-16(10-12-18)17-6-4-7-19(14-17)27-3/h4,6-7,9-12,14-15,20H,5,8,13H2,1-3H3,(H,23,25)
• InChIKey: ZWDFNDIUOQDNFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.292282
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6801789
• LogD (pH = 7.4): 3.6801784
• Log P: 3.6801789
• 摩尔折射率: 106.7083 cm^3
• 极化性: 42.049805 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: 3.57
• LOG S: -4.79
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3