3-(2,5-dioxoimidazolidin-4-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]propanamide

• ChemBase ID: 746375
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C17H21N3O4/c1-24-14-8-11-4-2-3-10(11)7-12(14)9-18-15(21)6-5-13-16(22)20-17(23)19-13/h7-8,13H,2-6,9H2,1H3,(H,18,21)(H2,19,20,22,23)
• InChIKey: CFPWGJAPFKJIAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]propanamide
• IUPAC Traditional name: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]propanamide
• Synonyms: 3-(2,5-dioxo-4-imidazolidinyl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 3
• Log P: 0.42
• LOG S: -1.98
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 0.7565824
• LogD (pH = 7.4): 0.7541209
• Log P: 0.7566139
• Molar Refractivity: 87.0063 cm^3
• Polarizability: 33.33434 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.6348
• H Acceptors: 4
• H Donor: 3