N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 774222
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: [C@H]1(c2c(C[C@@H]1O)cccc2)NC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(N[C@H]1[C@@H](O)Cc2c1cccc2)CCc1scnc1C
• InChI: InChI=1S/C16H18N2O2S/c1-10-14(21-9-17-10)6-7-15(20)18-16-12-5-3-2-4-11(12)8-13(16)19/h2-5,9,13,16,19H,6-8H2,1H3,(H,18,20)/t13-,16+/m0/s1
• InChIKey: UIFXNOVFEPBIHN-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC Traditional name: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• Synonyms: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.980045
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.588359
• LogD (pH = 7.4): 1.5886872
• Log P: 1.5886923
• Molar Refractivity: 81.9784 cm^3
• Polarizability: 31.609186 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.33
• LOG S: -2.54
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4