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

• ChemBase编号: 511590
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: N1(C(=O)C(CC)CC)C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1
• Canonical SMILES: CCC(C(=O)N1CCCC1C(=O)Nc1ccccc1c1ccc(cc1)OC)CC
• InChI: InChI=1S/C24H30N2O3/c1-4-17(5-2)24(28)26-16-8-11-22(26)23(27)25-21-10-7-6-9-20(21)18-12-14-19(29-3)15-13-18/h6-7,9-10,12-15,17,22H,4-5,8,11,16H2,1-3H3,(H,25,27)
• InChIKey: KRKJVCCDOQHGKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.782648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.569316
• LogD (pH = 7.4): 4.5693145
• Log P: 4.5693164
• 摩尔折射率: 115.9103 cm^3
• 极化性: 45.74015 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.31
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4