2-[4-(dimethylamino)azepane-1-carbonyl]-5-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase ID: 532390
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: c1(C(=O)N2CCC(N(C)C)CCC2)c(cc(n2nnnc2)cc1)O
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1ccc(cc1O)n1cnnn1)C
• InChI: InChI=1S/C16H22N6O2/c1-20(2)12-4-3-8-21(9-7-12)16(24)14-6-5-13(10-15(14)23)22-11-17-18-19-22/h5-6,10-12,23H,3-4,7-9H2,1-2H3
• InChIKey: KSRVKBRTOYLRKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)azepane-1-carbonyl]-5-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC Traditional name: 2-[4-(dimethylamino)azepane-1-carbonyl]-5-(1,2,3,4-tetrazol-1-yl)phenol
• Synonyms: 2-{[4-(dimethylamino)-1-azepanyl]carbonyl}-5-(1H-tetrazol-1-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9935646
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.092382
• LogD (pH = 7.4): -0.6956347
• Log P: -0.102580465
• Molar Refractivity: 93.9413 cm^3
• Polarizability: 34.647392 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.09
• LOG S: -2.26
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 3