1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

• ChemBase ID: 592755
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: N1(C(=O)OCC1)c1cc(NC(=O)NCc2cc3c(OCCC3)cc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCOC1=O)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C20H21N3O4/c24-19(21-13-14-6-7-18-15(11-14)3-2-9-26-18)22-16-4-1-5-17(12-16)23-8-10-27-20(23)25/h1,4-7,11-12H,2-3,8-10,13H2,(H2,21,22,24)
• InChIKey: VALUVVXUENOMFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• Synonyms: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-N'-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.238846
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7018883
• LogD (pH = 7.4): 2.7018878
• Log P: 2.7018883
• Molar Refractivity: 101.1143 cm^3
• Polarizability: 38.035294 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.52
• LOG S: -4.88
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4