3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase ID: 634619
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1(C(=O)CCC1)c1ccc(NC(=O)NC2c3c(cc(cc3)OC)CCC2)cc1
• Canonical SMILES: COc1ccc2c(c1)CCCC2NC(=O)Nc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C22H25N3O3/c1-28-18-11-12-19-15(14-18)4-2-5-20(19)24-22(27)23-16-7-9-17(10-8-16)25-13-3-6-21(25)26/h7-12,14,20H,2-6,13H2,1H3,(H2,23,24,27)
• InChIKey: NNBWWUFSJBXLIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC Traditional name: 3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• Synonyms: N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.663479
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9854608
• LogD (pH = 7.4): 2.9854608
• Log P: 2.9854608
• Molar Refractivity: 108.6262 cm^3
• Polarizability: 41.00338 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.02
• LOG S: -4.55
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4