5-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]quinoline

• ChemBase ID: 446553
• Molecular Formular: C24H25N3O
• Molecular Mass: 371.4748
• Monoisotopic Mass: 371.19976244
• SMILES: C(=O)(c1c2c(nccc2)ccc1)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(c1cccc2c1cccn2)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H25N3O/c28-24(22-8-3-10-23-21(22)9-4-11-25-23)27-13-5-12-26(14-15-27)20-16-18-6-1-2-7-19(18)17-20/h1-4,6-11,20H,5,12-17H2
• InChIKey: CQOBCTDPMDREHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]quinoline
• IUPAC Traditional name: 5-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]quinoline
• Synonyms: 5-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.46191776
• LogD (pH = 7.4): 2.1836052
• Log P: 3.4487622
• Molar Refractivity: 112.114 cm^3
• Polarizability: 44.073536 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.86
• LOG S: -4.35
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2