N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide

• ChemBase ID: 377509
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NCCCc1nc(sc1)N)O
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCCCc1csc(n1)N
• InChI: InChI=1S/C17H19N5O2S/c18-17-20-11(10-25-17)4-3-9-19-15(23)8-7-14-16(24)22-13-6-2-1-5-12(13)21-14/h1-2,5-6,10H,3-4,7-9H2,(H2,18,20)(H,19,23)(H,22,24)
• InChIKey: YYHVKSCTHYJFSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-(3-hydroxy-2-quinoxalinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.039242
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.7463788
• LogD (pH = 7.4): 1.8077273
• Log P: 1.8086728
• Molar Refractivity: 94.8754 cm^3
• Polarizability: 37.427597 Å^3
• Polar Surface Area: 114.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.53
• LOG S: -3.11
• Polar Surface Area: 114.02 Å^2
• Rotatable Bonds: 7