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

• ChemBase ID: 541801
• Molecular Formular: C21H24N2O5
• Molecular Mass: 384.42566
• Monoisotopic Mass: 384.16852188
• SMILES: C(=O)(N(Cc1ccc(cc1)OCC)CCOC)Nc1cc2C(=O)OCc2cc1
• Canonical SMILES: COCCN(C(=O)Nc1ccc2c(c1)C(=O)OC2)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C21H24N2O5/c1-3-27-18-8-4-15(5-9-18)13-23(10-11-26-2)21(25)22-17-7-6-16-14-28-20(24)19(16)12-17/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,22,25)
• InChIKey: TXRPHBQKIXSVPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.941528
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7561014
• LogD (pH = 7.4): 2.7561002
• Log P: 2.7561014
• Molar Refractivity: 106.8389 cm^3
• Polarizability: 40.215153 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.32
• LOG S: -3.98
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8