3-(2-methyl-1,4-oxazepane-4-carbonyl)-N-(1,2-oxazol-3-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 657180
• Molecular Formular: C17H21N3O5S
• Molecular Mass: 379.43074
• Monoisotopic Mass: 379.12019179
• SMILES: S(=O)(=O)(NCc1nocc1)c1cc(C(=O)N2CC(OCCC2)C)ccc1
• Canonical SMILES: CC1OCCCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCc1nocc1
• InChI: InChI=1S/C17H21N3O5S/c1-13-12-20(7-3-8-24-13)17(21)14-4-2-5-16(10-14)26(22,23)18-11-15-6-9-25-19-15/h2,4-6,9-10,13,18H,3,7-8,11-12H2,1H3
• InChIKey: GAIVWJQFLMDGAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1,4-oxazepane-4-carbonyl)-N-(1,2-oxazol-3-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(2-methyl-1,4-oxazepane-4-carbonyl)-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
• Synonyms: N-(isoxazol-3-ylmethyl)-3-[(2-methyl-1,4-oxazepan-4-yl)carbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.861734
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5294528
• LogD (pH = 7.4): 0.5281435
• Log P: 0.5294698
• Molar Refractivity: 95.8755 cm^3
• Polarizability: 36.977 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.43
• LOG S: -2.91
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 4