N-(2,3-dihydro-1H-inden-5-yl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 585227
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: C(=O)(N1CCN(C(=O)COC)CCC1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C18H25N3O3/c1-24-13-17(22)20-8-3-9-21(11-10-20)18(23)19-16-7-6-14-4-2-5-15(14)12-16/h6-7,12H,2-5,8-11,13H2,1H3,(H,19,23)
• InChIKey: GLNJVORCSYPGPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-5-yl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-5-yl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-(2,3-dihydro-1H-inden-5-yl)-4-(methoxyacetyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.738491
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2923005
• LogD (pH = 7.4): 1.2923002
• Log P: 1.2923005
• Molar Refractivity: 93.9124 cm^3
• Polarizability: 35.064606 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.55
• LOG S: -2.94
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3