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

• ChemBase编号: 315390
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCCC1C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C21H24N2O3/c1-15-6-3-7-16(12-15)17-8-4-9-18(13-17)22-21(25)19-10-5-11-23(19)20(24)14-26-2/h3-4,6-9,12-13,19H,5,10-11,14H2,1-2H3,(H,22,25)
• InChIKey: ZLVQOAFUQUKCSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.21732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.933628
• LogD (pH = 7.4): 2.9336274
• Log P: 2.933628
• 摩尔折射率: 102.5383 cm^3
• 极化性: 40.14342 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: 3.61
• LOG S: -4.28
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4