1-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-3-(oxolan-2-ylmethyl)urea

• ChemBase ID: 317490
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: n1(c2cc(NC(=O)NCC3OCCC3)ccc2OCC)cccc1
• Canonical SMILES: CCOc1ccc(cc1n1cccc1)NC(=O)NCC1CCCO1
• InChI: InChI=1S/C18H23N3O3/c1-2-23-17-8-7-14(12-16(17)21-9-3-4-10-21)20-18(22)19-13-15-6-5-11-24-15/h3-4,7-10,12,15H,2,5-6,11,13H2,1H3,(H2,19,20,22)
• InChIKey: GRHJUAVXMOQHCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-3-(oxolan-2-ylmethyl)urea
• IUPAC Traditional name: 1-[4-ethoxy-3-(pyrrol-1-yl)phenyl]-3-(oxolan-2-ylmethyl)urea
• Synonyms: N-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-N'-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982427
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.680331
• LogD (pH = 7.4): 2.680331
• Log P: 2.680331
• Molar Refractivity: 103.7133 cm^3
• Polarizability: 36.014893 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.09
• LOG S: -3.39
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 6