2-[(2-benzylmorpholin-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase ID: 322271
• Molecular Formular: C19H24N2OS
• Molecular Mass: 328.47166
• Monoisotopic Mass: 328.1609344
• SMILES: n1c(sc2c1CCCC2)CN1CC(OCC1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CC1OCCN(C1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H24N2OS/c1-2-6-15(7-3-1)12-16-13-21(10-11-22-16)14-19-20-17-8-4-5-9-18(17)23-19/h1-3,6-7,16H,4-5,8-14H2
• InChIKey: ZSMLPYCRLXGLAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-benzylmorpholin-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC Traditional name: 2-[(2-benzylmorpholin-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
• Synonyms: 2-[(2-benzyl-4-morpholinyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.195811
• LogD (pH = 7.4): 3.9340675
• Log P: 3.9596124
• Molar Refractivity: 94.2449 cm^3
• Polarizability: 36.629173 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.89
• LOG S: -3.93
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4