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

• ChemBase ID: 368981
• Molecular Formular: C16H22N2OS
• Molecular Mass: 290.42368
• Monoisotopic Mass: 290.14528433
• SMILES: n1c(c(sc1)CCC(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C16H22N2OS/c1-11-15(20-10-18-11)4-5-16(19)17-7-6-14-9-12-2-3-13(14)8-12/h2-3,10,12-14H,4-9H2,1H3,(H,17,19)/t12-,13+,14-/m1/s1
• InChIKey: IRCDSZAOTPFOGM-HZSPNIEDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.604444
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1792855
• LogD (pH = 7.4): 2.1796145
• Log P: 2.1796188
• Molar Refractivity: 82.6571 cm^3
• Polarizability: 31.469254 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.28
• LOG S: -3.27
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 6