3-{[2-(1H-imidazol-1-yl)ethyl]sulfamoyl}-N-(oxolan-2-ylmethyl)benzamide

• ChemBase ID: 752107
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2OCCC2)ccc1)NCCn1cncc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCn1cncc1)NCC1CCCO1
• InChI: InChI=1S/C17H22N4O4S/c22-17(19-12-15-4-2-10-25-15)14-3-1-5-16(11-14)26(23,24)20-7-9-21-8-6-18-13-21/h1,3,5-6,8,11,13,15,20H,2,4,7,9-10,12H2,(H,19,22)
• InChIKey: WLYRTGNRKTYKRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(1H-imidazol-1-yl)ethyl]sulfamoyl}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-{[2-(imidazol-1-yl)ethyl]sulfamoyl}-N-(oxolan-2-ylmethyl)benzamide
• Synonyms: 3-({[2-(1H-imidazol-1-yl)ethyl]amino}sulfonyl)-N-(tetrahydrofuran-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.879484
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.32892594
• LogD (pH = 7.4): 0.13415605
• Log P: 0.20278496
• Molar Refractivity: 97.2829 cm^3
• Polarizability: 37.771088 Å^3
• Polar Surface Area: 102.32 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: -0.1
• LOG S: -3.18
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 7