N,N-dimethyl-1-[1-(4-phenoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl]azepan-4-amine

• ChemBase ID: 838968
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(n(nnn1)c1ccc(Oc2ccccc2)cc1)N1CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)c1nnnn1c1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C21H26N6O/c1-25(2)17-7-6-15-26(16-14-17)21-22-23-24-27(21)18-10-12-20(13-11-18)28-19-8-4-3-5-9-19/h3-5,8-13,17H,6-7,14-16H2,1-2H3
• InChIKey: PLLHRCVOFKZCQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-[1-(4-phenoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl]azepan-4-amine
• IUPAC Traditional name: N,N-dimethyl-1-[1-(4-phenoxyphenyl)-1,2,3,4-tetrazol-5-yl]azepan-4-amine
• Synonyms: N,N-dimethyl-1-[1-(4-phenoxyphenyl)-1H-tetrazol-5-yl]-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.39812002
• LogD (pH = 7.4): 1.3910033
• Log P: 3.84742
• Molar Refractivity: 113.2313 cm^3
• Polarizability: 42.649315 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.54
• LOG S: -3.97
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 5