1-[4-(2-methoxyphenyl)phenyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea

• ChemBase ID: 350951
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)CCC1)CCCNC(=O)Nc1ccc(c2c(OC)cccc2)cc1
• Canonical SMILES: COc1ccccc1c1ccc(cc1)NC(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C21H25N3O3/c1-27-19-7-3-2-6-18(19)16-9-11-17(12-10-16)23-21(26)22-13-5-15-24-14-4-8-20(24)25/h2-3,6-7,9-12H,4-5,8,13-15H2,1H3,(H2,22,23,26)
• InChIKey: YBRCVNBWHNEGQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methoxyphenyl)phenyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
• IUPAC Traditional name: 1-[4-(2-methoxyphenyl)phenyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
• Synonyms: N-(2'-methoxybiphenyl-4-yl)-N'-[3-(2-oxopyrrolidin-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.435577
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1231422
• LogD (pH = 7.4): 2.123142
• Log P: 2.1231425
• Molar Refractivity: 106.1448 cm^3
• Polarizability: 41.336098 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.75
• LOG S: -4.23
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7