3-[2-(1H-indol-3-yl)ethyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase ID: 819901
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)Nc1c(OCC2OCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1OCC1CCCO1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H25N3O3/c26-22(23-12-11-16-14-24-19-8-2-1-7-18(16)19)25-20-9-3-4-10-21(20)28-15-17-6-5-13-27-17/h1-4,7-10,14,17,24H,5-6,11-13,15H2,(H2,23,25,26)
• InChIKey: ITQLRUJULHEZNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1H-indol-3-yl)ethyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC Traditional name: 3-[2-(1H-indol-3-yl)ethyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• Synonyms: N-[2-(1H-indol-3-yl)ethyl]-N'-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.989274
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.4739006
• LogD (pH = 7.4): 3.47389
• Log P: 3.4739008
• Molar Refractivity: 109.6664 cm^3
• Polarizability: 42.831814 Å^3
• Polar Surface Area: 75.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.96
• LOG S: -4.49
• Polar Surface Area: 75.38 Å^2
• Rotatable Bonds: 7