3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{2-[3-(trifluoromethyl)phenyl]ethyl}propanamide

• ChemBase ID: 360117
• Molecular Formular: C18H23F3N6O2
• Molecular Mass: 412.4094296
• Monoisotopic Mass: 412.18345867
• SMILES: c1(n(nnn1)CCC(=O)NCCc1cc(C(F)(F)F)ccc1)CN1CCOCC1
• Canonical SMILES: O=C(CCn1nnnc1CN1CCOCC1)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H23F3N6O2/c19-18(20,21)15-3-1-2-14(12-15)4-6-22-17(28)5-7-27-16(23-24-25-27)13-26-8-10-29-11-9-26/h1-3,12H,4-11,13H2,(H,22,28)
• InChIKey: KPBCMXQGZHMIEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{2-[3-(trifluoromethyl)phenyl]ethyl}propanamide
• IUPAC Traditional name: 3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-{2-[3-(trifluoromethyl)phenyl]ethyl}propanamide
• Synonyms: 3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-{2-[3-(trifluoromethyl)phenyl]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.003037
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.119844
• LogD (pH = 7.4): 1.1707969
• Log P: 1.1714867
• Molar Refractivity: 113.323 cm^3
• Polarizability: 37.30767 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.4
• LOG S: -3.04
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8