5-[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 716527
• Molecular Formular: C21H19N3O5
• Molecular Mass: 393.39266
• Monoisotopic Mass: 393.13247072
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1Cc2c(c(cc(c2)c2ccc(cc2)C)O)OCC1
• Canonical SMILES: Cc1ccc(cc1)c1cc2CN(CCOc2c(c1)O)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C21H19N3O5/c1-12-2-4-13(5-3-12)14-8-15-11-24(6-7-29-18(15)17(25)9-14)20(27)16-10-22-21(28)23-19(16)26/h2-5,8-10,25H,6-7,11H2,1H3,(H2,22,23,26,28)
• InChIKey: NJKLQABTXFGBBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{[9-hydroxy-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.890754
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6245452
• LogD (pH = 7.4): 1.6109985
• Log P: 1.62472
• Molar Refractivity: 104.9243 cm^3
• Polarizability: 40.982487 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.11
• LOG S: -3.02
• Polar Surface Area: 115.49 Å^2
• Rotatable Bonds: 2