N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(2,4-dichlorophenoxy)acetamide

• ChemBase ID: 695200
• Molecular Formular: C17H16Cl2N2O2
• Molecular Mass: 351.22714
• Monoisotopic Mass: 350.05888312
• SMILES: [C@H]1([C@H](c2c(C1)cccc2)N)NC(=O)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=C(N[C@H]1Cc2c([C@@H]1N)cccc2)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C17H16Cl2N2O2/c18-11-5-6-15(13(19)8-11)23-9-16(22)21-14-7-10-3-1-2-4-12(10)17(14)20/h1-6,8,14,17H,7,9,20H2,(H,21,22)/t14-,17-/m0/s1
• InChIKey: MNHGHIVIZFRVAX-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(2,4-dichlorophenoxy)acetamide
• IUPAC Traditional name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(2,4-dichlorophenoxy)acetamide
• Synonyms: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(2,4-dichlorophenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.232602
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1886719
• LogD (pH = 7.4): 1.6712646
• Log P: 3.0052927
• Molar Refractivity: 90.1467 cm^3
• Polarizability: 35.57817 Å^3
• Polar Surface Area: 64.35 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: 4.32
• LOG S: -5.45
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4