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

• ChemBase ID: 366389
• Molecular Formular: C22H27N3O3S
• Molecular Mass: 413.53308
• Monoisotopic Mass: 413.17731274
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(OCC(=O)NCCCOC)cc1)CN(C)C
• Canonical SMILES: COCCCNC(=O)COc1ccc(cc1CN(C)C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H27N3O3S/c1-25(2)14-17-13-16(22-24-18-7-4-5-8-20(18)29-22)9-10-19(17)28-15-21(26)23-11-6-12-27-3/h4-5,7-10,13H,6,11-12,14-15H2,1-3H3,(H,23,26)
• InChIKey: KFQHQJWMUWDVDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.244447
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3261908
• LogD (pH = 7.4): 2.0941994
• Log P: 2.8296685
• Molar Refractivity: 125.9486 cm^3
• Polarizability: 46.57169 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.34
• LOG S: -3.63
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 8