5-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 562904
• Molecular Formular: C17H19N3O5
• Molecular Mass: 345.34986
• Monoisotopic Mass: 345.13247072
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H19N3O5/c1-19-10-12(15(21)18-17(19)23)16(22)20-7-4-8-25-14-11(9-20)5-3-6-13(14)24-2/h3,5-6,10H,4,7-9H2,1-2H3,(H,18,21,23)
• InChIKey: LBQVHRPGBYPOSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-1-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 5-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)carbonyl]-1-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.976041
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.10654053
• LogD (pH = 7.4): -0.11764288
• Log P: -0.10639694
• Molar Refractivity: 88.9913 cm^3
• Polarizability: 33.95457 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.27
• LOG S: -2.8
• Polar Surface Area: 93.63 Å^2
• Rotatable Bonds: 2