1-[(4-ethoxyphenyl)methyl]-1-(2-methoxyethyl)-3-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

• ChemBase ID: 359503
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: C(=O)(N(Cc1ccc(cc1)OCC)CCOC)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: COCCN(C(=O)Nc1ccc2c(c1)CC(=O)N2)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C21H25N3O4/c1-3-28-18-7-4-15(5-8-18)14-24(10-11-27-2)21(26)22-17-6-9-19-16(12-17)13-20(25)23-19/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: HWRUOYYAVQKPNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-ethoxyphenyl)methyl]-1-(2-methoxyethyl)-3-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea
• IUPAC Traditional name: 1-[(4-ethoxyphenyl)methyl]-1-(2-methoxyethyl)-3-(2-oxo-1,3-dihydroindol-5-yl)urea
• Synonyms: N-(4-ethoxybenzyl)-N-(2-methoxyethyl)-N'-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.962136
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3002014
• LogD (pH = 7.4): 2.3002002
• Log P: 2.3002014
• Molar Refractivity: 109.7859 cm^3
• Polarizability: 40.66815 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -3.47
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8