3-(1H-indol-5-ylmethyl)-1-[4-(oxan-2-ylmethoxy)phenyl]urea

• ChemBase ID: 583324
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: C(=O)(Nc1ccc(OCC2OCCCC2)cc1)NCc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC1CCCCO1)NCc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H25N3O3/c26-22(24-14-16-4-9-21-17(13-16)10-11-23-21)25-18-5-7-19(8-6-18)28-15-20-3-1-2-12-27-20/h4-11,13,20,23H,1-3,12,14-15H2,(H2,24,25,26)
• InChIKey: XGWKMWLBWYQYOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-5-ylmethyl)-1-[4-(oxan-2-ylmethoxy)phenyl]urea
• IUPAC Traditional name: 3-(1H-indol-5-ylmethyl)-1-[4-(oxan-2-ylmethoxy)phenyl]urea
• Synonyms: N-(1H-indol-5-ylmethyl)-N'-[4-(tetrahydro-2H-pyran-2-ylmethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165274
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.6298082
• LogD (pH = 7.4): 3.6298082
• Log P: 3.6298082
• Molar Refractivity: 109.5124 cm^3
• Polarizability: 42.82697 Å^3
• Polar Surface Area: 75.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.85
• LOG S: -4.4
• Polar Surface Area: 75.38 Å^2
• Rotatable Bonds: 6