N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(trifluoromethyl)benzamide

• ChemBase ID: 730371
• Molecular Formular: C21H15ClF3N3O2
• Molecular Mass: 433.8109096
• Monoisotopic Mass: 433.08048908
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Clc1cc(cc2c1OC(C2)CNC(=O)c1ccc(cc1)C(F)(F)F)c1cncnc1
• InChI: InChI=1S/C21H15ClF3N3O2/c22-18-7-13(15-8-26-11-27-9-15)5-14-6-17(30-19(14)18)10-28-20(29)12-1-3-16(4-2-12)21(23,24)25/h1-5,7-9,11,17H,6,10H2,(H,28,29)
• InChIKey: VRANFIMJDBZNAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(trifluoromethyl)benzamide
• Synonyms: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.996851
• LogD (pH = 7.4): 3.9968753
• Log P: 3.9968755
• Molar Refractivity: 106.1441 cm^3
• Polarizability: 40.326427 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: 4.47
• LOG S: -7.06
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4