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

• ChemBase ID: 712788
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: [C@@H]1(NC(=O)c2ccc(n3cncc3)cc2)[C@H](c2c(C1)cccc2)N
• Canonical SMILES: O=C(c1ccc(cc1)n1cncc1)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C19H18N4O/c20-18-16-4-2-1-3-14(16)11-17(18)22-19(24)13-5-7-15(8-6-13)23-10-9-21-12-23/h1-10,12,17-18H,11,20H2,(H,22,24)/t17-,18-/m0/s1
• InChIKey: FFRJYOLFAQXWHH-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.579085
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3943728
• LogD (pH = 7.4): 0.53106743
• Log P: 1.8976387
• Molar Refractivity: 103.1939 cm^3
• Polarizability: 36.169693 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.68
• LOG S: -2.96
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3