5-(1H-pyrazol-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)furan-2-sulfonamide

• ChemBase ID: 521651
• Molecular Formular: C18H19N3O4S
• Molecular Mass: 373.42616
• Monoisotopic Mass: 373.1096271
• SMILES: S(=O)(=O)(c1oc(c2[nH]ncc2)cc1)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=S(=O)(c1ccc(o1)c1[nH]ncc1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H19N3O4S/c22-26(23,18-6-5-17(25-18)15-7-9-19-21-15)20-12-13-8-10-24-16-4-2-1-3-14(16)11-13/h1-7,9,13,20H,8,10-12H2,(H,19,21)
• InChIKey: KZGJCEKXILJYKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-pyrazol-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)furan-2-sulfonamide
• IUPAC Traditional name: 5-(2H-pyrazol-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)furan-2-sulfonamide
• Synonyms: 5-(1H-pyrazol-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)furan-2-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.200727
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0145705
• LogD (pH = 7.4): 1.9591755
• Log P: 2.0153725
• Molar Refractivity: 96.6297 cm^3
• Polarizability: 39.001377 Å^3
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.69
• LOG S: -4.22
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 4