7-[ethoxy(phenyl)methyl]-4-{imidazo[1,2-a]pyridine-2-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 502420
• Molecular Formular: C26H25N3O3
• Molecular Mass: 427.495
• Monoisotopic Mass: 427.18959168
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1Cc2cc(C(c3ccccc3)OCC)ccc2OCC1
• Canonical SMILES: CCOC(c1ccc2c(c1)CN(CCO2)C(=O)c1nc2n(c1)cccc2)c1ccccc1
• InChI: InChI=1S/C26H25N3O3/c1-2-31-25(19-8-4-3-5-9-19)20-11-12-23-21(16-20)17-29(14-15-32-23)26(30)22-18-28-13-7-6-10-24(28)27-22/h3-13,16,18,25H,2,14-15,17H2,1H3
• InChIKey: MGRAFZSNCOFJIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[ethoxy(phenyl)methyl]-4-{imidazo[1,2-a]pyridine-2-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-[ethoxy(phenyl)methyl]-4-{imidazo[1,2-a]pyridine-2-carbonyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-[ethoxy(phenyl)methyl]-4-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8510168
• LogD (pH = 7.4): 3.8554373
• Log P: 3.855494
• Molar Refractivity: 124.1415 cm^3
• Polarizability: 46.987816 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.87
• LOG S: -5.41
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 3