1-(isoquinoline-5-carbonyl)spiro[azepane-4,2'-chromene]

• ChemBase ID: 492616
• Molecular Formular: C24H22N2O2
• Molecular Mass: 370.44368
• Monoisotopic Mass: 370.16812795
• SMILES: C(=O)(c1c2c(cncc2)ccc1)N1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: O=C(c1cccc2c1ccnc2)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C24H22N2O2/c27-23(21-7-3-6-19-17-25-14-10-20(19)21)26-15-4-11-24(13-16-26)12-9-18-5-1-2-8-22(18)28-24/h1-3,5-10,12,14,17H,4,11,13,15-16H2
• InChIKey: INTGJJFYWJNXNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(isoquinoline-5-carbonyl)spiro[azepane-4,2'-chromene]
• IUPAC Traditional name: 1-(isoquinoline-5-carbonyl)spiro[azepane-4,2'-chromene]
• Synonyms: 1-(isoquinolin-5-ylcarbonyl)spiro[azepane-4,2'-chromene]

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4824164
• LogD (pH = 7.4): 3.4973338
• Log P: 3.497528
• Molar Refractivity: 110.6147 cm^3
• Polarizability: 43.19013 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: 3.47
• LOG S: -4.87
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 1