4-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1,4-oxazepane

• ChemBase ID: 418798
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: C1(C(=O)N2CCCOCC2)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCOCCC1
• InChI: InChI=1S/C16H21NO4/c1-19-14-5-2-4-12-10-13(11-21-15(12)14)16(18)17-6-3-8-20-9-7-17/h2,4-5,13H,3,6-11H2,1H3
• InChIKey: BQAZKOSEHPHNDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1,4-oxazepane
• IUPAC Traditional name: 4-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1,4-oxazepane
• Synonyms: 4-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0028812
• LogD (pH = 7.4): 1.0028813
• Log P: 1.0028813
• Molar Refractivity: 78.5364 cm^3
• Polarizability: 30.559456 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.62
• LOG S: -2.71
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2