N-[(1S,2R)-2-aminocyclobutyl]-6,7-diethoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase ID: 393748
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: c1(oc2c(c1C)ccc(c2OCC)OCC)C(=O)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: CCOc1c(OCC)ccc2c1oc(c2C)C(=O)N[C@H]1CC[C@H]1N
• InChI: InChI=1S/C18H24N2O4/c1-4-22-14-9-6-11-10(3)15(24-16(11)17(14)23-5-2)18(21)20-13-8-7-12(13)19/h6,9,12-13H,4-5,7-8,19H2,1-3H3,(H,20,21)/t12-,13+/m1/s1
• InChIKey: OZWRDIPTTHHBMB-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-6,7-diethoxy-3-methyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-6,7-diethoxy-3-methyl-1-benzofuran-2-carboxamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-6,7-diethoxy-3-methyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467377
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1882646
• LogD (pH = 7.4): -0.05066041
• Log P: 1.7667292
• Molar Refractivity: 91.0477 cm^3
• Polarizability: 36.198036 Å^3
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.22
• LOG S: -3.52
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 6