4-(1,3-benzothiazol-2-yl)-2-[(cycloheptylamino)methyl]phenol

• ChemBase ID: 349029
• Molecular Formular: C21H24N2OS
• Molecular Mass: 352.49306
• Monoisotopic Mass: 352.1609344
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(cc1)O)CNC1CCCCCC1
• Canonical SMILES: Oc1ccc(cc1CNC1CCCCCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H24N2OS/c24-19-12-11-15(21-23-18-9-5-6-10-20(18)25-21)13-16(19)14-22-17-7-3-1-2-4-8-17/h5-6,9-13,17,22,24H,1-4,7-8,14H2
• InChIKey: WSYWUNKWGJCEPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-benzothiazol-2-yl)-2-[(cycloheptylamino)methyl]phenol
• IUPAC Traditional name: 4-(1,3-benzothiazol-2-yl)-2-[(cycloheptylamino)methyl]phenol
• Synonyms: 4-(1,3-benzothiazol-2-yl)-2-[(cycloheptylamino)methyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3987336
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8268
• LogD (pH = 7.4): 4.236492
• Log P: 4.5204234
• Molar Refractivity: 113.0744 cm^3
• Polarizability: 42.086357 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.67
• LOG S: -4.95
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4