N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase ID: 394614
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)C1CCC(=O)NC(=O)N1
• InChI: InChI=1S/C17H21N3O4/c1-24-14-8-11-4-2-3-10(11)7-12(14)9-18-16(22)13-5-6-15(21)20-17(23)19-13/h7-8,13H,2-6,9H2,1H3,(H,18,22)(H2,19,20,21,23)
• InChIKey: UKMFTIYXAFHFSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• Synonyms: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.535639
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7566135
• LogD (pH = 7.4): 0.7565825
• Log P: 0.7566139
• Molar Refractivity: 87.0063 cm^3
• Polarizability: 33.33434 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.03
• LOG S: -2.5
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 4