4-(cyclopropylmethyl)-1-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 366423
• Molecular Formular: C18H24N2O
• Molecular Mass: 284.39596
• Monoisotopic Mass: 284.1888634
• SMILES: N1(C(=O)CCN(C2Cc3c(C2)cccc3)CC1)CC1CC1
• Canonical SMILES: O=C1CCN(CCN1CC1CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H24N2O/c21-18-7-8-19(9-10-20(18)13-14-5-6-14)17-11-15-3-1-2-4-16(15)12-17/h1-4,14,17H,5-13H2
• InChIKey: JJRNZXBZHBUFEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethyl)-1-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(cyclopropylmethyl)-1-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-5-one
• Synonyms: 4-(cyclopropylmethyl)-1-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5040811
• LogD (pH = 7.4): 1.263233
• Log P: 2.2674172
• Molar Refractivity: 84.7081 cm^3
• Polarizability: 32.825302 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.01
• LOG S: -2.02
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3