4-fluoro-3-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 835012
• Molecular Formular: C18H19FN2O5S
• Molecular Mass: 394.4172632
• Monoisotopic Mass: 394.09987094
• SMILES: S(=O)(=O)(c1cc(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)c(cc1)F)N
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C18H19FN2O5S/c1-25-16-5-2-4-12-11-21(8-3-9-26-17(12)16)18(22)14-10-13(27(20,23)24)6-7-15(14)19/h2,4-7,10H,3,8-9,11H2,1H3,(H2,20,23,24)
• InChIKey: QMBDYXDKENVXCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-3-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)benzenesulfonamide
• Synonyms: 4-fluoro-3-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)carbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549283
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.317502
• LogD (pH = 7.4): 1.3148186
• Log P: 1.3175364
• Molar Refractivity: 97.7395 cm^3
• Polarizability: 37.652752 Å^3
• Polar Surface Area: 98.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.6
• LOG S: -2.59
• Polar Surface Area: 98.93 Å^2
• Rotatable Bonds: 3