4-(5-methylfuran-2-yl)-N-[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclopentyl]benzamide

• ChemBase ID: 751757
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: C(=O)(N1CCCC1)[C@@H]1C[C@H](NC(=O)c2ccc(c3oc(cc3)C)cc2)CC1
• Canonical SMILES: O=C(N1CCCC1)[C@H]1CC[C@H](C1)NC(=O)c1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C22H26N2O3/c1-15-4-11-20(27-15)16-5-7-17(8-6-16)21(25)23-19-10-9-18(14-19)22(26)24-12-2-3-13-24/h4-8,11,18-19H,2-3,9-10,12-14H2,1H3,(H,23,25)/t18-,19+/m0/s1
• InChIKey: MIILSHBPPNDWRA-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methylfuran-2-yl)-N-[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclopentyl]benzamide
• IUPAC Traditional name: 4-(5-methylfuran-2-yl)-N-[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclopentyl]benzamide
• Synonyms: 4-(5-methyl-2-furyl)-N-[(1R*,3S*)-3-(1-pyrrolidinylcarbonyl)cyclopentyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.71574
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5782483
• LogD (pH = 7.4): 2.5782487
• Log P: 2.578249
• Molar Refractivity: 104.5196 cm^3
• Polarizability: 40.904728 Å^3
• Polar Surface Area: 62.55 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: 2.91
• LOG S: -4.36
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4