1-(2,3-dihydro-1H-inden-2-yl)-4-(furan-3-carbonyl)-1,4-diazepane

• ChemBase ID: 697345
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: C(=O)(c1cocc1)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccoc1)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H22N2O2/c22-19(17-6-11-23-14-17)21-8-3-7-20(9-10-21)18-12-15-4-1-2-5-16(15)13-18/h1-2,4-6,11,14,18H,3,7-10,12-13H2
• InChIKey: RILIGHJDCIKKJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-(furan-3-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-(furan-3-carbonyl)-1,4-diazepane
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-(3-furoyl)-1,4-diazepane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.8
• LOG S: -3.85
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 90.7061 cm^3
• Polarizability: 34.2662 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.29171768
• LogD (pH = 7.4): 1.4797062
• Log P: 2.431353