1-[2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione

• ChemBase ID: 745913
• Molecular Formular: C16H19N3O5
• Molecular Mass: 333.33916
• Monoisotopic Mass: 333.13247072
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)CN1CC(=O)NC1=O
• InChI: InChI=1S/C16H19N3O5/c1-23-12-5-2-4-11-8-18(6-3-7-24-15(11)12)14(21)10-19-9-13(20)17-16(19)22/h2,4-5H,3,6-10H2,1H3,(H,17,20,22)
• InChIKey: WSDVRNDINDJALY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 1-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione
• Synonyms: 1-[2-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-2-oxoethyl]imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.617744
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.81061894
• LogD (pH = 7.4): -0.8131788
• Log P: -0.8105862
• Molar Refractivity: 84.0784 cm^3
• Polarizability: 32.376865 Å^3
• Polar Surface Area: 88.18 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: 0.31
• LOG S: -3.21
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 3