N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 476977
• Molecular Formular: C19H20F3N3O2
• Molecular Mass: 379.3762096
• Monoisotopic Mass: 379.15076156
• SMILES: C(c1nc(nc(c1)C)CCNC(=O)C1Cc2c(OCC1)cccc2)(F)(F)F
• Canonical SMILES: Cc1nc(CCNC(=O)C2CCOc3c(C2)cccc3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O2/c1-12-10-16(19(20,21)22)25-17(24-12)6-8-23-18(26)14-7-9-27-15-5-3-2-4-13(15)11-14/h2-5,10,14H,6-9,11H2,1H3,(H,23,26)
• InChIKey: WVPKHSBJHMLLKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.730153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2785177
• LogD (pH = 7.4): 3.2785354
• Log P: 3.2785358
• Molar Refractivity: 93.6718 cm^3
• Polarizability: 35.053577 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: 2.8
• LOG S: -4.36
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5