N-(1H-1,3-benzodiazol-5-yl)-4-[(oxolan-3-yl)sulfamoyl]benzamide

• ChemBase ID: 573660
• Molecular Formular: C18H18N4O4S
• Molecular Mass: 386.42492
• Monoisotopic Mass: 386.10487608
• SMILES: S(=O)(=O)(NC1CCOC1)c1ccc(C(=O)Nc2cc3nc[nH]c3cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC1COCC1)Nc1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C18H18N4O4S/c23-18(21-13-3-6-16-17(9-13)20-11-19-16)12-1-4-15(5-2-12)27(24,25)22-14-7-8-26-10-14/h1-6,9,11,14,22H,7-8,10H2,(H,19,20)(H,21,23)
• InChIKey: YMNLGOQAERWASI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-5-yl)-4-[(oxolan-3-yl)sulfamoyl]benzamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-5-yl)-4-[(oxolan-3-yl)sulfamoyl]benzamide
• Synonyms: N-1H-benzimidazol-5-yl-4-[(tetrahydro-3-furanylamino)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.772265
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.70822644
• LogD (pH = 7.4): 1.0717598
• Log P: 1.082322
• Molar Refractivity: 101.1667 cm^3
• Polarizability: 39.869965 Å^3
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.77
• LOG S: -2.67
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 4