1-(1-methyl-1H-1,2,3-benzotriazole-5-carbonyl)spiro[azepane-4,2'-chromene]

• ChemBase ID: 543570
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: n1nc2c(n1C)ccc(C(=O)N1CCC3(Oc4c(C=C3)cccc4)CCC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nnn2C)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C22H22N4O2/c1-25-19-8-7-17(15-18(19)23-24-25)21(27)26-13-4-10-22(12-14-26)11-9-16-5-2-3-6-20(16)28-22/h2-3,5-9,11,15H,4,10,12-14H2,1H3
• InChIKey: USJMSPUNXQPAAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-1,2,3-benzotriazole-5-carbonyl)spiro[azepane-4,2'-chromene]
• IUPAC Traditional name: 1-(1-methyl-1,2,3-benzotriazole-5-carbonyl)spiro[azepane-4,2'-chromene]
• Synonyms: 1-[(1-methyl-1H-1,2,3-benzotriazol-5-yl)carbonyl]spiro[azepane-4,2'-chromene]

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1774352
• LogD (pH = 7.4): 3.177436
• Log P: 3.1774364
• Molar Refractivity: 119.5375 cm^3
• Polarizability: 41.745716 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.76
• LOG S: -4.29
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 1