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

• ChemBase ID: 421005
• Molecular Formular: C18H23N3O5
• Molecular Mass: 361.39232
• Monoisotopic Mass: 361.16377085
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1Cc2c(OCCC1)c(OC)ccc2)C)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C18H23N3O5/c1-19-13(17(23)20(2)18(19)24)10-15(22)21-8-5-9-26-16-12(11-21)6-4-7-14(16)25-3/h4,6-7,13H,5,8-11H2,1-3H3
• InChIKey: NXTMELFDJACNON-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]-1,3-dimethylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]-1,3-dimethylimidazolidine-2,4-dione
• Synonyms: 5-[2-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-2-oxoethyl]-1,3-dimethyl-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.177049
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.13794115
• LogD (pH = 7.4): -0.13794118
• Log P: -0.1379411
• Molar Refractivity: 93.4198 cm^3
• Polarizability: 36.031906 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.04
• LOG S: -3.11
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 3