1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3-(1,3-dihydro-2-benzofuran-5-yl)urea

• ChemBase ID: 315939
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: C(=O)(Nc1cc2c(cc1)COC2)NCC(COc1ccc(C(C)(C)C)cc1)O
• Canonical SMILES: OC(COc1ccc(cc1)C(C)(C)C)CNC(=O)Nc1ccc2c(c1)COC2
• InChI: InChI=1S/C22H28N2O4/c1-22(2,3)17-5-8-20(9-6-17)28-14-19(25)11-23-21(26)24-18-7-4-15-12-27-13-16(15)10-18/h4-10,19,25H,11-14H2,1-3H3,(H2,23,24,26)
• InChIKey: SXXWKNYMFFVJIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3-(1,3-dihydro-2-benzofuran-5-yl)urea
• IUPAC Traditional name: 1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3-(1,3-dihydro-2-benzofuran-5-yl)urea
• Synonyms: N-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N'-(1,3-dihydro-2-benzofuran-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.348431
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.2868617
• LogD (pH = 7.4): 3.2868612
• Log P: 3.2868617
• Molar Refractivity: 109.7967 cm^3
• Polarizability: 41.839176 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.98
• LOG S: -5.4
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 7