7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-(4-methylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 759491
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: N1(C(=O)c2ccc(cc2)C)Cc2c(c(cc(c3nc(cnc3C)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1ccc(cc1)C)c1nc(C)cnc1C
• InChI: InChI=1S/C24H25N3O3/c1-15-5-7-18(8-6-15)24(28)27-9-10-30-23-20(14-27)11-19(12-21(23)29-4)22-17(3)25-13-16(2)26-22/h5-8,11-13H,9-10,14H2,1-4H3
• InChIKey: MZGOIPWSZNTSSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-(4-methylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-(4-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(3,6-dimethyl-2-pyrazinyl)-9-methoxy-4-(4-methylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8827057
• LogD (pH = 7.4): 2.882736
• Log P: 2.8827364
• Molar Refractivity: 115.1744 cm^3
• Polarizability: 45.194626 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.81
• LOG S: -5.48
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 2