3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]propanamide

• ChemBase ID: 344460
• Molecular Formular: C15H19F3N6O3
• Molecular Mass: 388.3449696
• Monoisotopic Mass: 388.14707316
• SMILES: c1(n(nnn1)CCC(=O)NC(C(F)(F)F)c1occc1)CN1CCOCC1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1ccco1)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C15H19F3N6O3/c16-15(17,18)14(11-2-1-7-27-11)19-13(25)3-4-24-12(20-21-22-24)10-23-5-8-26-9-6-23/h1-2,7,14H,3-6,8-10H2,(H,19,25)
• InChIKey: BGCISLZYTLHCNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]propanamide
• Synonyms: 3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-[2,2,2-trifluoro-1-(2-furyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.787678
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.028234055
• LogD (pH = 7.4): 0.06397385
• Log P: 0.080087036
• Molar Refractivity: 100.1055 cm^3
• Polarizability: 32.5825 Å^3
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.59
• LOG S: -1.74
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 7