N-cyclohexyl-3-[(6-hydroxy-1,4-oxazepan-4-yl)sulfonyl]benzamide

• ChemBase ID: 371547
• Molecular Formular: C18H26N2O5S
• Molecular Mass: 382.47444
• Monoisotopic Mass: 382.15624294
• SMILES: S(=O)(=O)(N1CC(O)COCC1)c1cc(C(=O)NC2CCCCC2)ccc1
• Canonical SMILES: OC1COCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C18H26N2O5S/c21-16-12-20(9-10-25-13-16)26(23,24)17-8-4-5-14(11-17)18(22)19-15-6-2-1-3-7-15/h4-5,8,11,15-16,21H,1-3,6-7,9-10,12-13H2,(H,19,22)
• InChIKey: JVOGQLKNVZWVOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-[(6-hydroxy-1,4-oxazepan-4-yl)sulfonyl]benzamide
• IUPAC Traditional name: N-cyclohexyl-3-(6-hydroxy-1,4-oxazepan-4-ylsulfonyl)benzamide
• Synonyms: N-cyclohexyl-3-[(6-hydroxy-1,4-oxazepan-4-yl)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.777706
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.05138
• LogD (pH = 7.4): 1.05138
• Log P: 1.0513802
• Molar Refractivity: 98.0356 cm^3
• Polarizability: 38.61704 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.6
• LOG S: -3.35
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 3