1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase ID: 492238
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: n1nn(cn1)CCCC(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCCN(CC1)CCCc1ccccc1)CCCn1cnnn1
• InChI: InChI=1S/C19H28N6O/c26-19(10-5-14-25-17-20-21-22-25)24-13-6-12-23(15-16-24)11-4-9-18-7-2-1-3-8-18/h1-3,7-8,17H,4-6,9-16H2
• InChIKey: LLBYICWSDAEGJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• Synonyms: 1-(3-phenylpropyl)-4-[4-(1H-tetrazol-1-yl)butanoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5765404
• LogD (pH = 7.4): 0.1593225
• Log P: 1.3615608
• Molar Refractivity: 115.5733 cm^3
• Polarizability: 39.01739 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.23
• LOG S: -3.7
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 8