N-(2-hydroxyethyl)-3-[1-(propan-2-yl)-5-[(propan-2-yl)sulfamoyl]-1H-1,3-benzodiazol-2-yl]propanamide

• ChemBase ID: 690577
• Molecular Formular: C18H28N4O4S
• Molecular Mass: 396.50432
• Monoisotopic Mass: 396.1831264
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C(C)C)CCC(=O)NCCO)NC(C)C
• Canonical SMILES: OCCNC(=O)CCc1nc2c(n1C(C)C)ccc(c2)S(=O)(=O)NC(C)C
• InChI: InChI=1S/C18H28N4O4S/c1-12(2)21-27(25,26)14-5-6-16-15(11-14)20-17(22(16)13(3)4)7-8-18(24)19-9-10-23/h5-6,11-13,21,23H,7-10H2,1-4H3,(H,19,24)
• InChIKey: FBEQQKRSXUAGEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-3-[1-(propan-2-yl)-5-[(propan-2-yl)sulfamoyl]-1H-1,3-benzodiazol-2-yl]propanamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-3-[1-isopropyl-5-(isopropylsulfamoyl)-1,3-benzodiazol-2-yl]propanamide
• Synonyms: N-(2-hydroxyethyl)-3-{1-isopropyl-5-[(isopropylamino)sulfonyl]-1H-benzimidazol-2-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.856952
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.52703506
• LogD (pH = 7.4): 0.53277963
• Log P: 0.53421175
• Molar Refractivity: 103.5998 cm^3
• Polarizability: 41.943066 Å^3
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.97
• LOG S: -2.93
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 8