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

• ChemBase ID: 790929
• Molecular Formular: C19H30N4O3S
• Molecular Mass: 394.5315
• Monoisotopic Mass: 394.20386184
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C(C)C)CCC(=O)NC(C)C)NC(C)C
• Canonical SMILES: CC(NC(=O)CCc1nc2c(n1C(C)C)ccc(c2)S(=O)(=O)NC(C)C)C
• InChI: InChI=1S/C19H30N4O3S/c1-12(2)20-19(24)10-9-18-21-16-11-15(27(25,26)22-13(3)4)7-8-17(16)23(18)14(5)6/h7-8,11-14,22H,9-10H2,1-6H3,(H,20,24)
• InChIKey: ACBIIEZCGGQZQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.856954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.99052
• LogD (pH = 7.4): 1.9962646
• Log P: 1.9976968
• Molar Refractivity: 106.4749 cm^3
• Polarizability: 43.1472 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.42
• LOG S: -4.52
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7