1-(4-methylpyridine-3-carbonyl)spiro[azepane-4,2'-chromene]

• ChemBase ID: 559866
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: C(=O)(c1c(ccnc1)C)N1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: Cc1ccncc1C(=O)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C21H22N2O2/c1-16-8-12-22-15-18(16)20(24)23-13-4-9-21(11-14-23)10-7-17-5-2-3-6-19(17)25-21/h2-3,5-8,10,12,15H,4,9,11,13-14H2,1H3
• InChIKey: AFOJGLOMHVBVSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpyridine-3-carbonyl)spiro[azepane-4,2'-chromene]
• IUPAC Traditional name: 1-(4-methylpyridine-3-carbonyl)spiro[azepane-4,2'-chromene]
• Synonyms: 1-[(4-methylpyridin-3-yl)carbonyl]spiro[azepane-4,2'-chromene]

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9749656
• LogD (pH = 7.4): 3.020847
• Log P: 3.0214727
• Molar Refractivity: 99.2057 cm^3
• Polarizability: 37.40587 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.9
• LOG S: -4.11
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 1