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

• ChemBase ID: 419522
• Molecular Formular: C28H33N3O2S
• Molecular Mass: 475.64552
• Monoisotopic Mass: 475.22934831
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(OCC(=O)NC2C3CC4CC2CC(C3)C4)cc1)CN(C)C
• Canonical SMILES: O=C(NC1C2CC3CC1CC(C2)C3)COc1ccc(cc1CN(C)C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C28H33N3O2S/c1-31(2)15-22-14-19(28-29-23-5-3-4-6-25(23)34-28)7-8-24(22)33-16-26(32)30-27-20-10-17-9-18(12-20)13-21(27)11-17/h3-8,14,17-18,20-21,27H,9-13,15-16H2,1-2H3,(H,30,32)
• InChIKey: HJDOEDFYFPEPIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.178645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4890091
• LogD (pH = 7.4): 4.257018
• Log P: 4.992487
• Molar Refractivity: 145.4899 cm^3
• Polarizability: 54.760746 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: 5.45
• LOG S: -5.82
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6