3-(2-aminoethyl)-1-[3-(2-ethoxyethoxy)phenyl]urea

• ChemBase ID: 698832
• Molecular Formular: C13H21N3O3
• Molecular Mass: 267.32414
• Monoisotopic Mass: 267.15829155
• SMILES: C(=O)(Nc1cc(OCCOCC)ccc1)NCCN
• Canonical SMILES: CCOCCOc1cccc(c1)NC(=O)NCCN
• InChI: InChI=1S/C13H21N3O3/c1-2-18-8-9-19-12-5-3-4-11(10-12)16-13(17)15-7-6-14/h3-5,10H,2,6-9,14H2,1H3,(H2,15,16,17)
• InChIKey: RHAXUBKMOZUOIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.152311
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4852607
• LogD (pH = 7.4): -1.2904716
• Log P: 0.45626408
• Molar Refractivity: 74.6995 cm^3
• Polarizability: 28.458109 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.95
• LOG S: -1.96
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 8