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

• ChemBase ID: 500468
• Molecular Formular: C16H19N3O5
• Molecular Mass: 333.33916
• Monoisotopic Mass: 333.13247072
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)CC1NC(=O)NC1=O
• InChI: InChI=1S/C16H19N3O5/c1-23-12-5-2-4-10-9-19(6-3-7-24-14(10)12)13(20)8-11-15(21)18-16(22)17-11/h2,4-5,11H,3,6-9H2,1H3,(H2,17,18,21,22)
• InChIKey: NFTGPKCMJVXCMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.624384
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5853255
• LogD (pH = 7.4): -0.5878466
• Log P: -0.58529323
• Molar Refractivity: 83.6264 cm^3
• Polarizability: 32.376865 Å^3
• Polar Surface Area: 96.97 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: -0.04
• LOG S: -2.91
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 3