N-benzyl-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-sulfonamide

• ChemBase ID: 664495
• Molecular Formular: C18H22N2O4S
• Molecular Mass: 362.44328
• Monoisotopic Mass: 362.13002819
• SMILES: S(=O)(=O)(N1Cc2c(OCCC1)c(OC)ccc2)NCc1ccccc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C18H22N2O4S/c1-23-17-10-5-9-16-14-20(11-6-12-24-18(16)17)25(21,22)19-13-15-7-3-2-4-8-15/h2-5,7-10,19H,6,11-14H2,1H3
• InChIKey: KTEUPGPNLPHIKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-sulfonamide
• IUPAC Traditional name: N-benzyl-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-sulfonamide
• Synonyms: N-benzyl-10-methoxy-3,4-dihydro-2H-1,5-benzoxazocine-5(6H)-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.712862
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7017604
• LogD (pH = 7.4): 1.7015756
• Log P: 1.7017628
• Molar Refractivity: 96.5797 cm^3
• Polarizability: 38.43446 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -3.67
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3