2-[methyl(2-phenylethyl)amino]-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 834922
• Molecular Formular: C23H25N3OS
• Molecular Mass: 391.5291
• Monoisotopic Mass: 391.17183344
• SMILES: C1(C(=O)NCc2nccs2)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCc1nccs1)CCc1ccccc1
• InChI: InChI=1S/C23H25N3OS/c1-26(13-11-18-7-3-2-4-8-18)23(15-19-9-5-6-10-20(19)16-23)22(27)25-17-21-24-12-14-28-21/h2-10,12,14H,11,13,15-17H2,1H3,(H,25,27)
• InChIKey: LKXJUIQYAWDBFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(2-phenylethyl)amino]-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-[methyl(2-phenylethyl)amino]-N-(1,3-thiazol-2-ylmethyl)-1,3-dihydroindene-2-carboxamide
• Synonyms: 2-[methyl(2-phenylethyl)amino]-N-(1,3-thiazol-2-ylmethyl)-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.092878
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0999796
• LogD (pH = 7.4): 2.8647263
• Log P: 3.89539
• Molar Refractivity: 113.6944 cm^3
• Polarizability: 43.95306 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.35
• LOG S: -5.77
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7