N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3,5-dimethyl-1-benzofuran-2-carboxamide

• ChemBase ID: 505340
• Molecular Formular: C20H23NO2
• Molecular Mass: 309.40212
• Monoisotopic Mass: 309.17287898
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C20H23NO2/c1-12-3-6-18-17(9-12)13(2)19(23-18)20(22)21-8-7-16-11-14-4-5-15(16)10-14/h3-6,9,14-16H,7-8,10-11H2,1-2H3,(H,21,22)/t14-,15+,16-/m1/s1
• InChIKey: VHXGJMHXQWAEDC-OWCLPIDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3,5-dimethyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3,5-dimethyl-1-benzofuran-2-carboxamide
• Synonyms: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3,5-dimethyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0895405
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9382496
• LogD (pH = 7.4): 3.9382496
• Log P: 3.9382496
• Molar Refractivity: 93.0677 cm^3
• Polarizability: 35.96576 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.53
• LOG S: -5.99
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 4