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

• ChemBase ID: 377394
• Molecular Formular: C19H17F3N4O2
• Molecular Mass: 390.3590896
• Monoisotopic Mass: 390.13036046
• SMILES: c1(nc2c(o1)cc(C(=O)NCCc1nc(C(F)(F)F)cc(n1)C)cc2)C1CC1
• Canonical SMILES: Cc1nc(CCNC(=O)c2ccc3c(c2)oc(n3)C2CC2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4O2/c1-10-8-15(19(20,21)22)26-16(24-10)6-7-23-17(27)12-4-5-13-14(9-12)28-18(25-13)11-2-3-11/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,23,27)
• InChIKey: IQXGHXTVDFFBSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclopropyl-N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.456136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3148813
• LogD (pH = 7.4): 3.3149023
• Log P: 3.3149028
• Molar Refractivity: 94.2183 cm^3
• Polarizability: 35.745102 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.5
• LOG S: -6.62
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5