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

• ChemBase ID: 334423
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: N1(C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1)C(=O)CCNC(=O)C
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN1C(=O)CCNC(=O)C
• InChI: InChI=1S/C23H27N3O4/c1-16(27)24-14-13-22(28)26-15-5-8-21(26)23(29)25-20-7-4-3-6-19(20)17-9-11-18(30-2)12-10-17/h3-4,6-7,9-12,21H,5,8,13-15H2,1-2H3,(H,24,27)(H,25,29)
• InChIKey: KNBILJWRHGACDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-acetamidopropanoyl)-N-[2-(4-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(3-acetamidopropanoyl)-N-[2-(4-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: N-acetyl-beta-alanyl-N-(4'-methoxy-2-biphenylyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.782112
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5683863
• LogD (pH = 7.4): 1.5683846
• Log P: 1.5683863
• Molar Refractivity: 115.0098 cm^3
• Polarizability: 45.08678 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.57
• LOG S: -4.09
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6