1-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-(prop-2-en-1-yl)urea

• ChemBase ID: 554929
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: N1(C(=O)CC(C1)NC(=O)NCC=C)C1Cc2c(C1)cccc2
• Canonical SMILES: C=CCNC(=O)NC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H21N3O2/c1-2-7-18-17(22)19-14-10-16(21)20(11-14)15-8-12-5-3-4-6-13(12)9-15/h2-6,14-15H,1,7-11H2,(H2,18,19,22)
• InChIKey: WBYWEOPLHQGTLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-(prop-2-en-1-yl)urea
• IUPAC Traditional name: 1-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-(prop-2-en-1-yl)urea
• Synonyms: N-allyl-N'-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxo-3-pyrrolidinyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.909051
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1712056
• LogD (pH = 7.4): 1.1712056
• Log P: 1.1712056
• Molar Refractivity: 84.5469 cm^3
• Polarizability: 32.43732 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.54
• LOG S: -3.48
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4