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

• ChemBase ID: 659793
• Molecular Formular: C23H27N3O2S
• Molecular Mass: 409.54438
• Monoisotopic Mass: 409.18239812
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(OCC(=O)NC2CCCC2)cc1)CN(C)C
• Canonical SMILES: O=C(NC1CCCC1)COc1ccc(cc1CN(C)C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H27N3O2S/c1-26(2)14-17-13-16(23-25-19-9-5-6-10-21(19)29-23)11-12-20(17)28-15-22(27)24-18-7-3-4-8-18/h5-6,9-13,18H,3-4,7-8,14-15H2,1-2H3,(H,24,27)
• InChIKey: IUXUIQVFTSIDJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.17864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6679085
• LogD (pH = 7.4): 3.4359171
• Log P: 4.1713862
• Molar Refractivity: 126.4529 cm^3
• Polarizability: 47.006382 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.26
• LOG S: -4.75
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6