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

• ChemBase ID: 533151
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: n1c2c(n(c1)C)ccc(C(=O)NCC[C@H]1[C@H]3C=C[C@H](C3)C1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn2C)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C18H21N3O/c1-21-11-20-16-10-15(4-5-17(16)21)18(22)19-7-6-14-9-12-2-3-13(14)8-12/h2-5,10-14H,6-9H2,1H3,(H,19,22)/t12-,13+,14-/m1/s1
• InChIKey: KBZBCIVLMIVGSK-HZSPNIEDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659424
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2687316
• LogD (pH = 7.4): 2.3411858
• Log P: 2.3422165
• Molar Refractivity: 88.0739 cm^3
• Polarizability: 34.128445 Å^3
• Polar Surface Area: 46.92 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: 2.61
• LOG S: -3.58
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4