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

• ChemBase ID: 496984
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: C(=O)(N1CCC2(Oc3c(C=C2)cccc3)CCC1)c1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)C(=O)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C20H21N3O3/c1-25-19-21-13-16(14-22-19)18(24)23-11-4-8-20(10-12-23)9-7-15-5-2-3-6-17(15)26-20/h2-3,5-7,9,13-14H,4,8,10-12H2,1H3
• InChIKey: VKFWQZLRSRTRBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3233278
• LogD (pH = 7.4): 2.3233283
• Log P: 2.3233283
• Molar Refractivity: 99.3949 cm^3
• Polarizability: 37.28673 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.36
• LOG S: -3.78
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 2