(2S)-N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-acetamidopropanamide

• ChemBase ID: 320228
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)[C@@H](NC(=O)C)C)C)c1ccccc1
• Canonical SMILES: CC(=O)N[C@H](C(=O)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1)C
• InChI: InChI=1S/C22H25N3O2/c1-13-10-18(12-23-22(27)15(3)24-16(4)26)21-19(11-13)14(2)20(25-21)17-8-6-5-7-9-17/h5-11,15,25H,12H2,1-4H3,(H,23,27)(H,24,26)/t15-/m0/s1
• InChIKey: RDYWZPOJLFYSDF-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-acetamidopropanamide
• IUPAC Traditional name: (2S)-N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-acetamidopropanamide
• Synonyms: (2S)-2-(acetylamino)-N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.157069
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.074173
• LogD (pH = 7.4): 3.0741725
• Log P: 3.0741732
• Molar Refractivity: 107.4552 cm^3
• Polarizability: 43.52001 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.18
• LOG S: -4.57
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 5