2-[(1-ethylpyrrolidin-2-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]-3-oxo-2,3-dihydro-1H-isoindole-5-carboxamide

• ChemBase ID: 366523
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C(=O)c2c(C1)ccc(c2)C(=O)NCc1oc(cc1)C)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CN1Cc2c(C1=O)cc(cc2)C(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C22H27N3O3/c1-3-24-10-4-5-18(24)14-25-13-17-8-7-16(11-20(17)22(25)27)21(26)23-12-19-9-6-15(2)28-19/h6-9,11,18H,3-5,10,12-14H2,1-2H3,(H,23,26)
• InChIKey: WZUOEGSTAXWYMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-ethylpyrrolidin-2-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]-3-oxo-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC Traditional name: 2-[(1-ethylpyrrolidin-2-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]-3-oxo-1H-isoindole-5-carboxamide
• Synonyms: 2-[(1-ethylpyrrolidin-2-yl)methyl]-N-[(5-methyl-2-furyl)methyl]-3-oxoisoindoline-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.070768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0651593
• LogD (pH = 7.4): 0.65499365
• Log P: 1.92208
• Molar Refractivity: 109.5916 cm^3
• Polarizability: 40.858936 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.83
• LOG S: -3.54
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 6