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

• ChemBase ID: 764690
• Molecular Formular: C26H26N4O3S
• Molecular Mass: 474.57464
• Monoisotopic Mass: 474.17256171
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)CN1Cc2c(OC(c3cscc3)C1)ccc(c2)C
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cc(C)cc2)c1ccsc1)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C26H26N4O3S/c1-17-6-7-22-19(12-17)13-30(14-23(33-22)18-9-11-34-16-18)15-25(31)27-10-8-24-28-21-5-3-2-4-20(21)26(32)29-24/h2-7,9,11-12,16,23H,8,10,13-15H2,1H3,(H,27,31)(H,28,29,32)
• InChIKey: KEJZYCAWEBMORO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[7-methyl-2-(thiophen-3-yl)-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-[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]acetamide
• Synonyms: 2-[7-methyl-2-(3-thienyl)-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: 9.896508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.108337
• LogD (pH = 7.4): 3.201048
• Log P: 3.2700489
• Molar Refractivity: 133.8584 cm^3
• Polarizability: 50.157177 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.32
• LOG S: -5.73
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6