2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]acetamide

• ChemBase ID: 417850
• Molecular Formular: C27H26ClN5O2S
• Molecular Mass: 520.04564
• Monoisotopic Mass: 519.14957378
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(OCC(=O)NCCc2nc3c([nH]2)ccc(c3)Cl)cc1)CN(C)C
• Canonical SMILES: O=C(COc1ccc(cc1CN(C)C)c1nc2c(s1)cccc2)NCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C27H26ClN5O2S/c1-33(2)15-18-13-17(27-32-21-5-3-4-6-24(21)36-27)7-10-23(18)35-16-26(34)29-12-11-25-30-20-9-8-19(28)14-22(20)31-25/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,29,34)(H,30,31)
• InChIKey: ZSCZAUBVUNDNOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• Synonyms: 2-{4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy}-N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7040615
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0860124
• LogD (pH = 7.4): 4.0038266
• Log P: 4.7416396
• Molar Refractivity: 152.394 cm^3
• Polarizability: 57.979427 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 5.09
• LOG S: -6.33
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 8