4-[(dimethylamino)methyl]-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]azepan-4-ol

• ChemBase ID: 734700
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: n1(nnnc1C)c1cc(C(=O)N2CCC(CN(C)C)(O)CCC2)ccc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1cccc(c1)n1nnnc1C)C
• InChI: InChI=1S/C18H26N6O2/c1-14-19-20-21-24(14)16-7-4-6-15(12-16)17(25)23-10-5-8-18(26,9-11-23)13-22(2)3/h4,6-7,12,26H,5,8-11,13H2,1-3H3
• InChIKey: MVBOIHMCLGDLNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]azepan-4-ol
• IUPAC Traditional name: 4-[(dimethylamino)methyl]-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]azepan-4-ol
• Synonyms: 4-[(dimethylamino)methyl]-1-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369502
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0660155
• LogD (pH = 7.4): -1.5572597
• Log P: 0.20956281
• Molar Refractivity: 102.583 cm^3
• Polarizability: 38.25577 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.6
• LOG S: -2.61
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4