N-[(1S,2R)-2-aminocyclobutyl]-2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]acetamide

• ChemBase ID: 621731
• Molecular Formular: C14H17FN4O2
• Molecular Mass: 292.3087832
• Monoisotopic Mass: 292.13355402
• SMILES: n1c([nH]c2c1cc(cc2)F)COCC(=O)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1N)COCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C14H17FN4O2/c15-8-1-3-11-12(5-8)18-13(17-11)6-21-7-14(20)19-10-4-2-9(10)16/h1,3,5,9-10H,2,4,6-7,16H2,(H,17,18)(H,19,20)/t9-,10+/m1/s1
• InChIKey: MIYWUVQHVIHOKE-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]acetamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]acetamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-2-[(5-fluoro-1H-benzimidazol-2-yl)methoxy]acetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -1.8444154
• Log P: -0.025786318
• Molar Refractivity: 73.7137 cm^3
• Polarizability: 29.907724 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.264375
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.0538986

供应商提供(Chembridge)

• Log P: 0.28
• LOG S: -2.88
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 3