N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 527272
• Molecular Formular: C22H23N3OS
• Molecular Mass: 377.50252
• Monoisotopic Mass: 377.15618337
• SMILES: c1(ncsc1)C(=O)NCC1(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: CN(C1(CNC(=O)c2cscn2)Cc2c(C1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H23N3OS/c1-25(13-17-7-3-2-4-8-17)22(11-18-9-5-6-10-19(18)12-22)15-23-21(26)20-14-27-16-24-20/h2-10,14,16H,11-13,15H2,1H3,(H,23,26)
• InChIKey: JUZJWGCUXUMKEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]-1,3-dihydroinden-2-yl}methyl)-1,3-thiazole-4-carboxamide
• Synonyms: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.39883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6613372
• LogD (pH = 7.4): 2.2455878
• Log P: 3.8718815
• Molar Refractivity: 109.7382 cm^3
• Polarizability: 41.979553 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.55
• LOG S: -4.79
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6