N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 546973
• Molecular Formular: C18H18F3N3O2
• Molecular Mass: 365.3496296
• Monoisotopic Mass: 365.13511149
• SMILES: C(c1nc(nc(c1)C)CCNC(=O)C1Cc2c(OC1)cccc2)(F)(F)F
• Canonical SMILES: Cc1nc(CCNC(=O)C2COc3c(C2)cccc3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O2/c1-11-8-15(18(19,20)21)24-16(23-11)6-7-22-17(25)13-9-12-4-2-3-5-14(12)26-10-13/h2-5,8,13H,6-7,9-10H2,1H3,(H,22,25)
• InChIKey: OIHXKGJPTFGRBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.612287
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.004218
• LogD (pH = 7.4): 3.0042357
• Log P: 3.0042362
• Molar Refractivity: 88.9168 cm^3
• Polarizability: 33.236248 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -3.91
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5