1-[(2-phenyl-1H-imidazol-4-yl)methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 525978
• Molecular Formular: C20H24N4S
• Molecular Mass: 352.49636
• Monoisotopic Mass: 352.17216779
• SMILES: n1c([nH]cc1CN1CCN(Cc2sccc2)CCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1[nH]cc(n1)CN1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C20H24N4S/c1-2-6-17(7-3-1)20-21-14-18(22-20)15-23-9-5-10-24(12-11-23)16-19-8-4-13-25-19/h1-4,6-8,13-14H,5,9-12,15-16H2,(H,21,22)
• InChIKey: NAZXXGIGDIUDOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-phenyl-1H-imidazol-4-yl)methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(2-phenyl-1H-imidazol-4-yl)methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-[(2-phenyl-1H-imidazol-4-yl)methyl]-4-(2-thienylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Polarizability: 40.886948 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.195446
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.089145906
• LogD (pH = 7.4): 1.954524
• Log P: 3.4468484
• Molar Refractivity: 114.5529 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 3.71
• LOG S: -2.99