1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one

• ChemBase ID: 644595
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: N1(C(=O)CCc2nc3c(nc2O)cccc3)Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C21H21N3O4/c25-13-14-5-7-19-15(11-14)12-24(9-10-28-19)20(26)8-6-18-21(27)23-17-4-2-1-3-16(17)22-18/h1-5,7,11,25H,6,8-10,12-13H2,(H,23,27)
• InChIKey: JXPOQPSANNFXOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• Synonyms: 3-{3-[7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-3-oxopropyl}-2-quinoxalinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.039227
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8145255
• LogD (pH = 7.4): 1.8144417
• Log P: 1.8145401
• Molar Refractivity: 102.7679 cm^3
• Polarizability: 40.910603 Å^3
• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.94
• LOG S: -3.62
• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 4