1-acetyl-N-(1,4-oxazepan-6-ylmethyl)-1,2,3,4-tetrahydroquinoline-6-sulfonamide

• ChemBase ID: 743043
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(c1cc2c(N(C(=O)C)CCC2)cc1)NCC1CNCCOC1
• Canonical SMILES: CC(=O)N1CCCc2c1ccc(c2)S(=O)(=O)NCC1CNCCOC1
• InChI: InChI=1S/C17H25N3O4S/c1-13(21)20-7-2-3-15-9-16(4-5-17(15)20)25(22,23)19-11-14-10-18-6-8-24-12-14/h4-5,9,14,18-19H,2-3,6-8,10-12H2,1H3
• InChIKey: JBJFUWFWMYULER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-N-(1,4-oxazepan-6-ylmethyl)-1,2,3,4-tetrahydroquinoline-6-sulfonamide
• IUPAC Traditional name: 1-acetyl-N-(1,4-oxazepan-6-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
• Synonyms: 1-acetyl-N-(1,4-oxazepan-6-ylmethyl)-1,2,3,4-tetrahydroquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.273086
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.321951
• LogD (pH = 7.4): -2.2789974
• Log P: -0.46201277
• Molar Refractivity: 95.3584 cm^3
• Polarizability: 37.853313 Å^3
• Polar Surface Area: 87.74 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: 0.69
• LOG S: -2.47
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3