N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]-2-(4-propanoylphenoxy)acetamide

• ChemBase ID: 599896
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: N([C@@H]1[C@H](NC(C)C)CC1)C(=O)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N[C@H]1CC[C@H]1NC(C)C
• InChI: InChI=1S/C18H26N2O3/c1-4-17(21)13-5-7-14(8-6-13)23-11-18(22)20-16-10-9-15(16)19-12(2)3/h5-8,12,15-16,19H,4,9-11H2,1-3H3,(H,20,22)/t15-,16+/m1/s1
• InChIKey: ZIBVQAGDCJDWED-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]-2-(4-propanoylphenoxy)acetamide
• IUPAC Traditional name: N-[(1S,2R)-2-(isopropylamino)cyclobutyl]-2-(4-propanoylphenoxy)acetamide
• Synonyms: N-[(1S*,2R*)-2-(isopropylamino)cyclobutyl]-2-(4-propionylphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.005382
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2940361
• LogD (pH = 7.4): -0.35382175
• Log P: 1.9027859
• Molar Refractivity: 89.1276 cm^3
• Polarizability: 35.159645 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.69
• LOG S: -2.96
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8