3-(benzenesulfonyl)-1-[2-(furan-2-yl)azepan-1-yl]propan-1-one

• ChemBase ID: 720185
• Molecular Formular: C19H23NO4S
• Molecular Mass: 361.45522
• Monoisotopic Mass: 361.13477922
• SMILES: S(=O)(=O)(CCC(=O)N1C(c2occc2)CCCCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H23NO4S/c21-19(12-15-25(22,23)16-8-3-1-4-9-16)20-13-6-2-5-10-17(20)18-11-7-14-24-18/h1,3-4,7-9,11,14,17H,2,5-6,10,12-13,15H2
• InChIKey: YBWTWTDRRPFQDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzenesulfonyl)-1-[2-(furan-2-yl)azepan-1-yl]propan-1-one
• IUPAC Traditional name: 3-(benzenesulfonyl)-1-[2-(furan-2-yl)azepan-1-yl]propan-1-one
• Synonyms: 2-(2-furyl)-1-[3-(phenylsulfonyl)propanoyl]azepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.427954
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4605706
• LogD (pH = 7.4): 2.4605708
• Log P: 2.4605708
• Molar Refractivity: 95.7949 cm^3
• Polarizability: 37.989616 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.85
• LOG S: -4.27
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5