3,6,7-trimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 774506
• Molecular Formular: C21H21NO2
• Molecular Mass: 319.39694
• Monoisotopic Mass: 319.15722892
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)N[C@H]1[C@@H](C1)c1ccccc1
• Canonical SMILES: O=C(c1oc2c(c1C)ccc(c2C)C)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C21H21NO2/c1-12-9-10-16-14(3)20(24-19(16)13(12)2)21(23)22-18-11-17(18)15-7-5-4-6-8-15/h4-10,17-18H,11H2,1-3H3,(H,22,23)/t17-,18+/m0/s1
• InChIKey: DAYOGDCBCDFBGW-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.37778
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.6312923
• LogD (pH = 7.4): 4.6312923
• Log P: 4.6312923
• Molar Refractivity: 95.6531 cm^3
• Polarizability: 37.255337 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.44
• LOG S: -6.83
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 3