1-[3-(dimethylamino)phenyl]-3-(2-propoxypropyl)urea

• ChemBase ID: 794877
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: C(=O)(Nc1cc(N(C)C)ccc1)NCC(OCCC)C
• Canonical SMILES: CCCOC(CNC(=O)Nc1cccc(c1)N(C)C)C
• InChI: InChI=1S/C15H25N3O2/c1-5-9-20-12(2)11-16-15(19)17-13-7-6-8-14(10-13)18(3)4/h6-8,10,12H,5,9,11H2,1-4H3,(H2,16,17,19)
• InChIKey: FNYOKDRBMWRKAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(dimethylamino)phenyl]-3-(2-propoxypropyl)urea
• IUPAC Traditional name: 1-[3-(dimethylamino)phenyl]-3-(2-propoxypropyl)urea
• Synonyms: N-[3-(dimethylamino)phenyl]-N'-(2-propoxypropyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.451531
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4365394
• LogD (pH = 7.4): 2.4577825
• Log P: 2.4580605
• Molar Refractivity: 83.6579 cm^3
• Polarizability: 31.06454 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.98
• LOG S: -3.78
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7