N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetamide

• ChemBase ID: 786945
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: n1(c2c(CNC(=O)C[C@H]3[C@H]4C=C[C@@H](C3)C4)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(C[C@@H]1C[C@H]2C[C@@H]1C=C2)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C22H22N4O/c27-21(12-18-11-15-7-8-16(18)10-15)24-13-17-4-3-9-23-22(17)26-14-25-19-5-1-2-6-20(19)26/h1-9,14-16,18H,10-13H2,(H,24,27)/t15-,16+,18+/m1/s1
• InChIKey: YJHCWDHIZJWHON-RYRKJORJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetamide
• IUPAC Traditional name: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetamide
• Synonyms: N-{[2-(1H-benzimidazol-1-yl)-3-pyridinyl]methyl}-2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.564406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9238026
• LogD (pH = 7.4): 3.066236
• Log P: 3.0684643
• Molar Refractivity: 115.6238 cm^3
• Polarizability: 41.29435 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -4.8
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5