2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]acetamide

• ChemBase ID: 823171
• Molecular Formular: C24H28N4O4
• Molecular Mass: 436.50352
• Monoisotopic Mass: 436.2110554
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)CN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CC(=O)NCCc2nc3ccccc3c(=O)[nH]2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C24H28N4O4/c1-3-17-14-28(13-16-12-18(31-2)8-9-21(16)32-17)15-23(29)25-11-10-22-26-20-7-5-4-6-19(20)24(30)27-22/h4-9,12,17H,3,10-11,13-15H2,1-2H3,(H,25,29)(H,26,27,30)
• InChIKey: QVGKNQOZEPSSBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]acetamide
• Synonyms: 2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(4-oxo-3,4-dihydro-2-quinazolinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.896449
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9271074
• LogD (pH = 7.4): 1.9204963
• Log P: 1.9733715
• Molar Refractivity: 122.8346 cm^3
• Polarizability: 46.35658 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.56
• LOG S: -3.66
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 5