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

• ChemBase ID: 827235
• Molecular Formular: C28H29N3O2S
• Molecular Mass: 471.61376
• Monoisotopic Mass: 471.19804818
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(OCC(=O)NC2c3c(CCC2)cccc3)cc1)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)NC1CCCc2c1cccc2)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C28H29N3O2S/c1-31(2)17-21-16-20(28-30-24-11-5-6-13-26(24)34-28)14-15-25(21)33-18-27(32)29-23-12-7-9-19-8-3-4-10-22(19)23/h3-6,8,10-11,13-16,23H,7,9,12,17-18H2,1-2H3,(H,29,32)
• InChIKey: GSRVGQGFXKYULO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.687198
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0264728
• LogD (pH = 7.4): 4.7944813
• Log P: 5.52995
• Molar Refractivity: 146.8341 cm^3
• Polarizability: 54.7012 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.64
• LOG S: -5.86
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6