7-[ethoxy(phenyl)methyl]-4-(quinoxalin-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 849141
• Molecular Formular: C27H27N3O2
• Molecular Mass: 425.52218
• Monoisotopic Mass: 425.21032712
• SMILES: c12cc(C(c3ccccc3)OCC)ccc2OCCN(C1)Cc1c2nccnc2ccc1
• Canonical SMILES: CCOC(c1ccccc1)c1ccc2c(c1)CN(CCO2)Cc1cccc2c1nccn2
• InChI: InChI=1S/C27H27N3O2/c1-2-31-27(20-7-4-3-5-8-20)21-11-12-25-23(17-21)19-30(15-16-32-25)18-22-9-6-10-24-26(22)29-14-13-28-24/h3-14,17,27H,2,15-16,18-19H2,1H3
• InChIKey: WMEXNWJHAZJUAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[ethoxy(phenyl)methyl]-4-(quinoxalin-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-[ethoxy(phenyl)methyl]-4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-[ethoxy(phenyl)methyl]-4-(5-quinoxalinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7135699
• LogD (pH = 7.4): 4.328069
• Log P: 4.652577
• Molar Refractivity: 125.6984 cm^3
• Polarizability: 50.34792 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.52
• LOG S: -4.72
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 4