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

• ChemBase ID: 361332
• Molecular Formular: C24H26N2O2
• Molecular Mass: 374.47544
• Monoisotopic Mass: 374.19942808
• SMILES: c12cc(C(c3ccccc3)OCC)ccc2OCCN(C1)Cc1cnccc1
• Canonical SMILES: CCOC(c1ccc2c(c1)CN(CCO2)Cc1cccnc1)c1ccccc1
• InChI: InChI=1S/C24H26N2O2/c1-2-27-24(20-8-4-3-5-9-20)21-10-11-23-22(15-21)18-26(13-14-28-23)17-19-7-6-12-25-16-19/h3-12,15-16,24H,2,13-14,17-18H2,1H3
• InChIKey: OQCHCTQAIQNNQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 43.686817 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6857119
• LogD (pH = 7.4): 3.98734
• Log P: 4.1090717
• Molar Refractivity: 112.1491 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 3.89
• LOG S: -3.95