1-[(2-methoxypyrimidin-5-yl)methyl]spiro[azepane-4,2'-chromene]

• ChemBase ID: 385614
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: O1C2(C=Cc3c1cccc3)CCN(Cc1cnc(nc1)OC)CCC2
• Canonical SMILES: COc1ncc(cn1)CN1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C20H23N3O2/c1-24-19-21-13-16(14-22-19)15-23-11-4-8-20(10-12-23)9-7-17-5-2-3-6-18(17)25-20/h2-3,5-7,9,13-14H,4,8,10-12,15H2,1H3
• InChIKey: YIGSAJAGRCDFTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxypyrimidin-5-yl)methyl]spiro[azepane-4,2'-chromene]
• IUPAC Traditional name: 1-[(2-methoxypyrimidin-5-yl)methyl]spiro[azepane-4,2'-chromene]
• Synonyms: 1-[(2-methoxypyrimidin-5-yl)methyl]spiro[azepane-4,2'-chromene]

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.46369198
• LogD (pH = 7.4): 2.2315516
• Log P: 2.9667325
• Molar Refractivity: 99.0658 cm^3
• Polarizability: 37.80882 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.36
• LOG S: -3.52
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 3