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

• ChemBase ID: 861254
• Molecular Formular: C26H31N3O2
• Molecular Mass: 417.54324
• Monoisotopic Mass: 417.24162725
• SMILES: c1(c(onc1C)C)CCC(=O)NCC1(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C(NCC1(Cc2c(C1)cccc2)N(Cc1ccccc1)C)CCc1c(C)noc1C
• InChI: InChI=1S/C26H31N3O2/c1-19-24(20(2)31-28-19)13-14-25(30)27-18-26(15-22-11-7-8-12-23(22)16-26)29(3)17-21-9-5-4-6-10-21/h4-12H,13-18H2,1-3H3,(H,27,30)
• InChIKey: RLVXQCZUDSUGKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]-1,3-dihydroinden-2-yl}methyl)-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• Synonyms: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-3-(3,5-dimethyl-4-isoxazolyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.519785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.73659414
• LogD (pH = 7.4): 2.3206463
• Log P: 3.9474494
• Molar Refractivity: 124.7374 cm^3
• Polarizability: 47.60568 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.68
• LOG S: -5.16
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 8