4-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)pyridin-2-amine

• ChemBase ID: 635480
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: C(=O)(N1CCC2(Oc3c(C=C2)cccc3)CCC1)c1cc(ncc1)N
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C20H21N3O2/c21-18-14-16(7-11-22-18)19(24)23-12-3-8-20(10-13-23)9-6-15-4-1-2-5-17(15)25-20/h1-2,4-7,9,11,14H,3,8,10,12-13H2,(H2,21,22)
• InChIKey: MCSUVNNXARDGPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)pyridin-2-amine
• IUPAC Traditional name: 4-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)pyridin-2-amine
• Synonyms: 4-(1H-spiro[azepane-4,2'-chromen]-1-ylcarbonyl)pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1519735
• LogD (pH = 7.4): 2.2718008
• Log P: 2.273583
• Molar Refractivity: 99.1784 cm^3
• Polarizability: 36.77945 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.14
• LOG S: -3.47
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 1