(3-{[1-(2-methylfuran-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase ID: 586368
• Molecular Formular: C18H21NO3
• Molecular Mass: 299.36424
• Monoisotopic Mass: 299.15214354
• SMILES: c1(C(=O)N2CC(Cc3cc(CO)ccc3)CC2)c(occ1)C
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1ccoc1C
• InChI: InChI=1S/C18H21NO3/c1-13-17(6-8-22-13)18(21)19-7-5-15(11-19)9-14-3-2-4-16(10-14)12-20/h2-4,6,8,10,15,20H,5,7,9,11-12H2,1H3
• InChIKey: RIGTUEPMSIOEPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[1-(2-methylfuran-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC Traditional name: (3-{[1-(2-methylfuran-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• Synonyms: (3-{[1-(2-methyl-3-furoyl)pyrrolidin-3-yl]methyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.001338
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1928382
• LogD (pH = 7.4): 2.1928382
• Log P: 2.1928382
• Molar Refractivity: 86.1174 cm^3
• Polarizability: 32.324112 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.98
• LOG S: -3.07
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 4