4-[1-(4,7-dimethylquinazolin-2-yl)piperidine-3-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 417357
• Molecular Formular: C25H28N4O2
• Molecular Mass: 416.51542
• Monoisotopic Mass: 416.22122616
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CC(C(=O)N2Cc3c(OCC2)cccc3)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(nc2C)N1CCCC(C1)C(=O)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C25H28N4O2/c1-17-9-10-21-18(2)26-25(27-22(21)14-17)29-11-5-7-20(16-29)24(30)28-12-13-31-23-8-4-3-6-19(23)15-28/h3-4,6,8-10,14,20H,5,7,11-13,15-16H2,1-2H3
• InChIKey: SZQMNCJVXLRREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4,7-dimethylquinazolin-2-yl)piperidine-3-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-[1-(4,7-dimethylquinazolin-2-yl)piperidine-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-{[1-(4,7-dimethyl-2-quinazolinyl)-3-piperidinyl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9590058
• LogD (pH = 7.4): 4.1189036
• Log P: 4.1213884
• Molar Refractivity: 121.7581 cm^3
• Polarizability: 47.311592 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.5
• LOG S: -5.86
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2