N-[(1S,2R)-2-aminocyclobutyl]-3-(2-methoxyphenyl)benzamide

• ChemBase ID: 851205
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: C(=O)(N[C@@H]1[C@@H](CC1)N)c1cc(c2c(OC)cccc2)ccc1
• Canonical SMILES: COc1ccccc1c1cccc(c1)C(=O)N[C@H]1CC[C@H]1N
• InChI: InChI=1S/C18H20N2O2/c1-22-17-8-3-2-7-14(17)12-5-4-6-13(11-12)18(21)20-16-10-9-15(16)19/h2-8,11,15-16H,9-10,19H2,1H3,(H,20,21)/t15-,16+/m1/s1
• InChIKey: IWFXUZLCMLDOMY-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-3-(2-methoxyphenyl)benzamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-3-(2-methoxyphenyl)benzamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-2'-methoxy-3-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095869
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.689536
• LogD (pH = 7.4): 0.44803995
• Log P: 2.265464
• Molar Refractivity: 86.4637 cm^3
• Polarizability: 34.81951 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.7
• LOG S: -2.81
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4