1-[(dimethyl-1,3-thiazol-2-yl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol

• ChemBase ID: 518554
• Molecular Formular: C15H27N3OS
• Molecular Mass: 297.45938
• Monoisotopic Mass: 297.1874835
• SMILES: n1c(sc(c1C)C)CN1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)Cc1sc(c(n1)C)C)C
• InChI: InChI=1S/C15H27N3OS/c1-12-13(2)20-14(16-12)10-18-8-5-6-15(19,7-9-18)11-17(3)4/h19H,5-11H2,1-4H3
• InChIKey: VLRCIJAKBMEGMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.370421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.6948395
• LogD (pH = 7.4): -1.6073104
• Log P: 1.2016683
• Molar Refractivity: 85.0615 cm^3
• Polarizability: 32.979702 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -1.94
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4