N1-ethyl-N2-[2-(4-methoxyphenyl)phenyl]pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 315042
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)NCC)C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1
• Canonical SMILES: CCNC(=O)N1CCCC1C(=O)Nc1ccccc1c1ccc(cc1)OC
• InChI: InChI=1S/C21H25N3O3/c1-3-22-21(26)24-14-6-9-19(24)20(25)23-18-8-5-4-7-17(18)15-10-12-16(27-2)13-11-15/h4-5,7-8,10-13,19H,3,6,9,14H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: QZMPLUGSAVWUJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-ethyl-N2-[2-(4-methoxyphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: N1-ethyl-N2-[2-(4-methoxyphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
• 别名: N~1~-ethyl-N~2~-(4'-methoxy-2-biphenylyl)-1,2-pyrrolidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 12.776503
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6835954
• LogD (pH = 7.4): 2.6835935
• Log P: 2.6835954
• 摩尔折射率: 105.8289 cm^3
• 极化性: 41.334705 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.7
• LOG S: -5.34
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3