3-(2-oxo-2,3-dihydro-1H-indol-5-yl)-1-(oxolan-2-ylmethyl)urea

• ChemBase ID: 555382
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: N1C(=O)Cc2c1ccc(NC(=O)NCC1OCCC1)c2
• Canonical SMILES: O=C(Nc1ccc2c(c1)CC(=O)N2)NCC1CCCO1
• InChI: InChI=1S/C14H17N3O3/c18-13-7-9-6-10(3-4-12(9)17-13)16-14(19)15-8-11-2-1-5-20-11/h3-4,6,11H,1-2,5,7-8H2,(H,17,18)(H2,15,16,19)
• InChIKey: WKBUKFYLRBRRSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2,3-dihydro-1H-indol-5-yl)-1-(oxolan-2-ylmethyl)urea
• IUPAC Traditional name: 3-(2-oxo-1,3-dihydroindol-5-yl)-1-(oxolan-2-ylmethyl)urea
• Synonyms: N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-N'-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.015504
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6184801
• LogD (pH = 7.4): 0.6184791
• Log P: 0.6184801
• Molar Refractivity: 76.276 cm^3
• Polarizability: 27.862688 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.35
• LOG S: -2.22
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 3