N-methyl-3-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)pyridin-2-amine

• ChemBase ID: 766258
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: C(=O)(c1c(nccc1)NC)N1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: CNc1ncccc1C(=O)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C21H23N3O2/c1-22-19-17(7-4-13-23-19)20(25)24-14-5-10-21(12-15-24)11-9-16-6-2-3-8-18(16)26-21/h2-4,6-9,11,13H,5,10,12,14-15H2,1H3,(H,22,23)
• InChIKey: XEGJLLOIKMXMQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)pyridin-2-amine
• IUPAC Traditional name: N-methyl-3-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)pyridin-2-amine
• Synonyms: N-methyl-3-(1H-spiro[azepane-4,2'-chromen]-1-ylcarbonyl)pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.863598
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0081599
• LogD (pH = 7.4): 3.221678
• Log P: 3.225287
• Molar Refractivity: 104.6718 cm^3
• Polarizability: 38.622208 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -4.27
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2