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

• ChemBase ID: 350230
• Molecular Formular: C17H16F3N3O2
• Molecular Mass: 351.3230496
• Monoisotopic Mass: 351.11946143
• SMILES: C(c1nc(nc(c1)C)CNC(=O)C1Cc2c(OC1)cccc2)(F)(F)F
• Canonical SMILES: Cc1nc(CNC(=O)C2COc3c(C2)cccc3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N3O2/c1-10-6-14(17(18,19)20)23-15(22-10)8-21-16(24)12-7-11-4-2-3-5-13(11)25-9-12/h2-6,12H,7-9H2,1H3,(H,21,24)
• InChIKey: QHMVGMQFELJHCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.308409
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8134482
• LogD (pH = 7.4): 2.8134067
• Log P: 2.8134558
• Molar Refractivity: 84.2174 cm^3
• Polarizability: 31.420626 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.67
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4