1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-[(dimethylamino)methyl]azepan-4-ol

• ChemBase ID: 648669
• Molecular Formular: C14H25N3O4S
• Molecular Mass: 331.431
• Monoisotopic Mass: 331.1565773
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)S(=O)(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C14H25N3O4S/c1-11-13(12(2)21-15-11)22(19,20)17-8-5-6-14(18,7-9-17)10-16(3)4/h18H,5-10H2,1-4H3
• InChIKey: UUIMZWXNWXTDAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-[(dimethylamino)methyl]azepan-4-ol
• IUPAC Traditional name: 1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-4-[(dimethylamino)methyl]azepan-4-ol
• Synonyms: 4-[(dimethylamino)methyl]-1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.367816
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.7756295
• LogD (pH = 7.4): -2.2668588
• Log P: -0.5000589
• Molar Refractivity: 85.4701 cm^3
• Polarizability: 33.2009 Å^3
• Polar Surface Area: 86.88 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: 0.04
• LOG S: -0.64
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3