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

• ChemBase ID: 559955
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: S(=O)(=O)(N(Cc1nocc1)C)c1cc(C(=O)N2CCCCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(Cc1nocc1)C)N1CCCCCC1
• InChI: InChI=1S/C18H23N3O4S/c1-20(14-16-9-12-25-19-16)26(23,24)17-8-6-7-15(13-17)18(22)21-10-4-2-3-5-11-21/h6-9,12-13H,2-5,10-11,14H2,1H3
• InChIKey: ZCFBOLFVXMJLAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-carbonyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(azepane-1-carbonyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
• Synonyms: 3-(azepan-1-ylcarbonyl)-N-(isoxazol-3-ylmethyl)-N-methylbenzenesulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 1.28
• LOG S: -3.04

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7900461
• LogD (pH = 7.4): 1.7900463
• Log P: 1.7900463
• Molar Refractivity: 99.1565 cm^3
• Polarizability: 38.071823 Å^3
• Polar Surface Area: 83.72 Å^2