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

• ChemBase ID: 325101
• Molecular Formular: C28H33N3O2S
• Molecular Mass: 475.64552
• Monoisotopic Mass: 475.22934831
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(OCC(=O)NC23CC4CC(C2)CC(C3)C4)cc1)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)NC12CC3CC(C2)CC(C1)C3)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C28H33N3O2S/c1-31(2)16-22-12-21(27-29-23-5-3-4-6-25(23)34-27)7-8-24(22)33-17-26(32)30-28-13-18-9-19(14-28)11-20(10-18)15-28/h3-8,12,18-20H,9-11,13-17H2,1-2H3,(H,30,32)
• InChIKey: HWRLBIRJNJVNDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 5.45
• LOG S: -6.01

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.453038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4046133
• LogD (pH = 7.4): 4.1726217
• Log P: 4.9080906
• Molar Refractivity: 145.6565 cm^3
• Polarizability: 54.760746 Å^3
• Polar Surface Area: 54.46 Å^2