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

• ChemBase ID: 838039
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: C(=O)(c1cc(NC(=O)CC)ccc1)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H24N2O2/c1-2-18(22)21-17-5-3-4-16(12-17)19(23)20-9-8-15-11-13-6-7-14(15)10-13/h3-7,12-15H,2,8-11H2,1H3,(H,20,23)(H,21,22)/t13-,14+,15-/m1/s1
• InChIKey: AHNHJCRRIXAMSU-QLFBSQMISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.783984
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7705283
• LogD (pH = 7.4): 2.7705283
• Log P: 2.7705286
• Molar Refractivity: 93.7566 cm^3
• Polarizability: 34.753654 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.15
• LOG S: -4.17
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6