3-(1,3-dihydro-2-benzofuran-5-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-3-ylmethyl)urea

• ChemBase ID: 349398
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: C(=O)(N(Cc1cnccc1)C[C@H]1NC(=O)CC1)Nc1cc2c(cc1)COC2
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)Nc1ccc2c(c1)COC2)Cc1cccnc1
• InChI: InChI=1S/C20H22N4O3/c25-19-6-5-18(22-19)11-24(10-14-2-1-7-21-9-14)20(26)23-17-4-3-15-12-27-13-16(15)8-17/h1-4,7-9,18H,5-6,10-13H2,(H,22,25)(H,23,26)/t18-/m0/s1
• InChIKey: QPAIFGNJDFCCAT-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dihydro-2-benzofuran-5-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-3-ylmethyl)urea
• IUPAC Traditional name: 3-(1,3-dihydro-2-benzofuran-5-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-3-ylmethyl)urea
• Synonyms: N'-(1,3-dihydro-2-benzofuran-5-yl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.152116
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6949717
• LogD (pH = 7.4): 0.76619065
• Log P: 0.76720035
• Molar Refractivity: 101.9276 cm^3
• Polarizability: 38.37454 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.86
• LOG S: -1.15
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5