[(3S,7S)-5-(2,5-dimethylfuran-3-carbonyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-3-yl]methanol

• ChemBase ID: 640160
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: c1(C(=O)N2C[C@]3([C@@H](C2)COc2c(C3)cccc2)CO)c(oc(c1)C)C
• Canonical SMILES: OC[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C20H23NO4/c1-13-7-17(14(2)25-13)19(23)21-9-16-10-24-18-6-4-3-5-15(18)8-20(16,11-21)12-22/h3-7,16,22H,8-12H2,1-2H3/t16-,20-/m0/s1
• InChIKey: BQCNTBFRAYIFOE-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,7S)-5-(2,5-dimethylfuran-3-carbonyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-3-yl]methanol
• IUPAC Traditional name: [(3S,7S)-5-(2,5-dimethylfuran-3-carbonyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-3-yl]methanol
• Synonyms: [(3aS*,10aS*)-2-(2,5-dimethyl-3-furoyl)-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a(10H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.044778
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5877357
• LogD (pH = 7.4): 1.5877358
• Log P: 1.5877358
• Molar Refractivity: 95.1274 cm^3
• Polarizability: 35.900135 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -4.04
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 2