1-(2,3-dihydro-1H-inden-2-yl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 542027
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: N1(C2Cc3c(C2)cccc3)CCN(Cc2ncc[nH]2)CCC1
• Canonical SMILES: C1CN(CCN(C1)C1Cc2c(C1)cccc2)Cc1ncc[nH]1
• InChI: InChI=1S/C18H24N4/c1-2-5-16-13-17(12-15(16)4-1)22-9-3-8-21(10-11-22)14-18-19-6-7-20-18/h1-2,4-7,17H,3,8-14H2,(H,19,20)
• InChIKey: SLXNJFHNKBLGEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618801
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9980695
• LogD (pH = 7.4): -0.21242586
• Log P: 1.8892082
• Molar Refractivity: 90.1454 cm^3
• Polarizability: 34.76855 Å^3
• Polar Surface Area: 35.16 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: 2.18
• LOG S: -2.22
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3