1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(3-phenylpropyl)-1,4-diazepane

• ChemBase ID: 831402
• Molecular Formular: C20H30N4
• Molecular Mass: 326.479
• Monoisotopic Mass: 326.24704698
• SMILES: c1(n(ccn1)CC)CN1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: CCn1ccnc1CN1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C20H30N4/c1-2-24-15-11-21-20(24)18-23-14-7-13-22(16-17-23)12-6-10-19-8-4-3-5-9-19/h3-5,8-9,11,15H,2,6-7,10,12-14,16-18H2,1H3
• InChIKey: LHFMTNGOBBJWLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(3-phenylpropyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(1-ethylimidazol-2-yl)methyl]-4-(3-phenylpropyl)-1,4-diazepane
• Synonyms: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(3-phenylpropyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.96133596
• LogD (pH = 7.4): 0.8116143
• Log P: 2.8146052
• Molar Refractivity: 101.4119 cm^3
• Polarizability: 39.196457 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.19
• LOG S: -3.3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 7