4-[(8-methoxy-2H-chromen-3-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 329487
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: O1c2c(C=C(CN3CC(Cn4nccc4)OCCC3)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C20H25N3O3/c1-24-19-6-2-5-17-11-16(15-26-20(17)19)12-22-8-4-10-25-18(13-22)14-23-9-3-7-21-23/h2-3,5-7,9,11,18H,4,8,10,12-15H2,1H3
• InChIKey: FVGCCYGZOOHSAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(8-methoxy-2H-chromen-3-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-[(8-methoxy-2H-chromen-3-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• Synonyms: 4-[(8-methoxy-2H-chromen-3-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.75661075
• LogD (pH = 7.4): 1.0163242
• Log P: 1.8211902
• Molar Refractivity: 112.2436 cm^3
• Polarizability: 38.85475 Å^3
• Polar Surface Area: 48.75 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: 3.44
• LOG S: -3.72
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 5