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

• ChemBase ID: 660438
• Molecular Formular: C25H31N3O2S
• Molecular Mass: 437.59754
• Monoisotopic Mass: 437.21369825
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(OCC(=O)NCC2CCCCC2)cc1)CN(C)C
• Canonical SMILES: O=C(COc1ccc(cc1CN(C)C)c1nc2c(s1)cccc2)NCC1CCCCC1
• InChI: InChI=1S/C25H31N3O2S/c1-28(2)16-20-14-19(25-27-21-10-6-7-11-23(21)31-25)12-13-22(20)30-17-24(29)26-15-18-8-4-3-5-9-18/h6-7,10-14,18H,3-5,8-9,15-17H2,1-2H3,(H,26,29)
• InChIKey: BXCYNZQAWIKIHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4274898
• LogD (pH = 7.4): 4.1954985
• Log P: 4.9309673
• Molar Refractivity: 135.7847 cm^3
• Polarizability: 50.69658 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.361141

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.44
• LOG S: -5.2
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7