3-(2,3-dihydro-1H-inden-2-yl)-1-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-3-propylurea

• ChemBase ID: 632267
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: C(=O)(N(C1Cc2c(C1)cccc2)CCC)Nc1cc2c(C(=O)OC2)cc1
• Canonical SMILES: CCCN(C1Cc2c(C1)cccc2)C(=O)Nc1ccc2c(c1)COC2=O
• InChI: InChI=1S/C21H22N2O3/c1-2-9-23(18-11-14-5-3-4-6-15(14)12-18)21(25)22-17-7-8-19-16(10-17)13-26-20(19)24/h3-8,10,18H,2,9,11-13H2,1H3,(H,22,25)
• InChIKey: URXGWFBUBJLFJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-inden-2-yl)-1-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-3-propylurea
• IUPAC Traditional name: 3-(2,3-dihydro-1H-inden-2-yl)-1-(1-oxo-3H-2-benzofuran-5-yl)-3-propylurea
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-N'-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-N-propylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.559729
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8715873
• LogD (pH = 7.4): 3.8715844
• Log P: 3.8715873
• Molar Refractivity: 101.591 cm^3
• Polarizability: 38.095715 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -4.24
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4