1-[4-(3-methylphenyl)phenyl]-3-[(5-oxopyrrolidin-2-yl)methyl]-3-(propan-2-yl)urea

• ChemBase ID: 684241
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: C(=O)(N(CC1NC(=O)CC1)C(C)C)Nc1ccc(c2cc(ccc2)C)cc1
• Canonical SMILES: O=C1CCC(N1)CN(C(=O)Nc1ccc(cc1)c1cccc(c1)C)C(C)C
• InChI: InChI=1S/C22H27N3O2/c1-15(2)25(14-20-11-12-21(26)23-20)22(27)24-19-9-7-17(8-10-19)18-6-4-5-16(3)13-18/h4-10,13,15,20H,11-12,14H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: ZKZQDNZISUNQGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-methylphenyl)phenyl]-3-[(5-oxopyrrolidin-2-yl)methyl]-3-(propan-2-yl)urea
• IUPAC Traditional name: 3-isopropyl-1-[4-(3-methylphenyl)phenyl]-3-[(5-oxopyrrolidin-2-yl)methyl]urea
• Synonyms: N-isopropyl-N'-(3'-methylbiphenyl-4-yl)-N-[(5-oxopyrrolidin-2-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.329166
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5674253
• LogD (pH = 7.4): 3.5674248
• Log P: 3.5674253
• Molar Refractivity: 108.695 cm^3
• Polarizability: 42.439087 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.61
• LOG S: -4.09
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5