5-{[(2,3-dihydro-1H-inden-1-yl)amino]methyl}-N-(4-methoxyphenyl)-1,3-thiazol-2-amine

• ChemBase ID: 838552
• Molecular Formular: C20H21N3OS
• Molecular Mass: 351.46524
• Monoisotopic Mass: 351.14053331
• SMILES: c1(ncc(s1)CNC1c2c(CC1)cccc2)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Nc1ncc(s1)CNC1CCc2c1cccc2
• InChI: InChI=1S/C20H21N3OS/c1-24-16-9-7-15(8-10-16)23-20-22-13-17(25-20)12-21-19-11-6-14-4-2-3-5-18(14)19/h2-5,7-10,13,19,21H,6,11-12H2,1H3,(H,22,23)
• InChIKey: MFBVMEIYOQAHNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2,3-dihydro-1H-inden-1-yl)amino]methyl}-N-(4-methoxyphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-N-(4-methoxyphenyl)-1,3-thiazol-2-amine
• Synonyms: 5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-N-(4-methoxyphenyl)-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7719345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8941109
• LogD (pH = 7.4): 3.6119146
• Log P: 4.5580287
• Molar Refractivity: 100.9146 cm^3
• Polarizability: 39.021618 Å^3
• Polar Surface Area: 46.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.89
• LOG S: -4.08
• Polar Surface Area: 46.18 Å^2
• Rotatable Bonds: 6