N-{2-[(8S)-4-acetyl-1H,2H,6H,7H,8H-indeno[5,4-b]furan-8-yl]ethyl}propanamide

• ChemBase ID: 159429
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: c1(c2c(c3c(c1)CC[C@H]3CCNC(=O)CC)CCO2)C(=O)C
• Canonical SMILES: CCC(=O)NCC[C@@H]1CCc2c1c1CCOc1c(c2)C(=O)C
• InChI: InChI=1S/C18H23NO3/c1-3-16(21)19-8-6-12-4-5-13-10-15(11(2)20)18-14(17(12)13)7-9-22-18/h10,12H,3-9H2,1-2H3,(H,19,21)/t12-/m0/s1
• InChIKey: TYKIXTOHVJPYMI-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(8S)-4-acetyl-1H,2H,6H,7H,8H-indeno[5,4-b]furan-8-yl]ethyl}propanamide
• IUPAC Traditional name: N-{2-[(8S)-4-acetyl-1H,2H,6H,7H,8H-indeno[5,4-b]furan-8-yl]ethyl}propanamide
• Synonyms: N-[2-(4-Acetyl-[(8S)-1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl])ethyl]propanamide; 4-Acetyl Ramelteon

Database IDs

• PubChem SID: 162253564
• PubChem CID: 71312980

CALCULATED PROPERTIES

• Acid pKa: 15.285436
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1282053
• LogD (pH = 7.4): 2.128206
• Log P: 2.128206
• Molar Refractivity: 85.9213 cm^3
• Polarizability: 32.749752 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - A187675

Derivative of Ramelteon (R110051).