3-(3-hydroxyquinoxalin-2-yl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]propanamide

• ChemBase ID: 589762
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NC(Cn1cncc1)C(C)(C)C)O
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1cncc1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C20H25N5O2/c1-20(2,3)17(12-25-11-10-21-13-25)24-18(26)9-8-16-19(27)23-15-7-5-4-6-14(15)22-16/h4-7,10-11,13,17H,8-9,12H2,1-3H3,(H,23,27)(H,24,26)
• InChIKey: SHOZHBWAICSRJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxyquinoxalin-2-yl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]propanamide
• IUPAC Traditional name: 3-(3-hydroxyquinoxalin-2-yl)-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]propanamide
• Synonyms: 3-(3-hydroxyquinoxalin-2-yl)-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.03937
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0204685
• LogD (pH = 7.4): 2.4846838
• Log P: 2.551935
• Molar Refractivity: 101.7015 cm^3
• Polarizability: 40.850315 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.21
• LOG S: -3.77
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 7