N-{[4-(oxolan-3-yloxy)phenyl]methyl}-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 760739
• Molecular Formular: C28H29N3O4
• Molecular Mass: 471.54756
• Monoisotopic Mass: 471.21580642
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)N(Cc2ncccc2)Cc2ccc(OC3CCOC3)cc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N1CCCC1=O)N(Cc1ccccn1)Cc1ccc(cc1)OC1CCOC1
• InChI: InChI=1S/C28H29N3O4/c32-27-8-4-15-31(27)24-7-3-5-22(17-24)28(33)30(19-23-6-1-2-14-29-23)18-21-9-11-25(12-10-21)35-26-13-16-34-20-26/h1-3,5-7,9-12,14,17,26H,4,8,13,15-16,18-20H2
• InChIKey: FBJFBFIGRZGALF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(oxolan-3-yloxy)phenyl]methyl}-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: N-{[4-(oxolan-3-yloxy)phenyl]methyl}-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: 3-(2-oxo-1-pyrrolidinyl)-N-(2-pyridinylmethyl)-N-[4-(tetrahydro-3-furanyloxy)benzyl]benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6386588
• LogD (pH = 7.4): 2.6560912
• Log P: 2.6563184
• Molar Refractivity: 132.4234 cm^3
• Polarizability: 50.966553 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.32
• LOG S: -4.89
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 8