N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide

• ChemBase ID: 682478
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C19H24N2O3S/c1-12-7-15(24-21-12)8-14-10-23-11-16(14)20-19(22)18-9-13-5-3-2-4-6-17(13)25-18/h7,9,14,16H,2-6,8,10-11H2,1H3,(H,20,22)/t14-,16+/m1/s1
• InChIKey: ISLCELJAPUYTIE-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide
• Synonyms: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.727844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2086322
• LogD (pH = 7.4): 3.2086375
• Log P: 3.2086377
• Molar Refractivity: 97.7318 cm^3
• Polarizability: 36.706398 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.16
• LOG S: -4.53
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4