2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-(2,2-dimethyloxan-4-yl)acetamide

• ChemBase ID: 578147
• Molecular Formular: C25H31N3O3S
• Molecular Mass: 453.59694
• Monoisotopic Mass: 453.20861287
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(OCC(=O)NC2CC(OCC2)(C)C)cc1)CN(C)C
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)COc1ccc(cc1CN(C)C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C25H31N3O3S/c1-25(2)14-19(11-12-31-25)26-23(29)16-30-21-10-9-17(13-18(21)15-28(3)4)24-27-20-7-5-6-8-22(20)32-24/h5-10,13,19H,11-12,14-16H2,1-4H3,(H,26,29)
• InChIKey: NATZHKVRPFWGDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-(2,2-dimethyloxan-4-yl)acetamide
• IUPAC Traditional name: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-(2,2-dimethyloxan-4-yl)acetamide
• Synonyms: 2-{4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy}-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.156309
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.97154444
• LogD (pH = 7.4): 2.739553
• Log P: 3.475022
• Molar Refractivity: 137.5722 cm^3
• Polarizability: 51.370537 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.46
• LOG S: -4.81
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6