N-methyl-5-oxo-1-(pyridin-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 441236
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: C1(C(=O)N(Cc2noc3c2CCCC3)C)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C20H24N4O3/c1-23(13-17-16-7-2-3-8-18(16)27-22-17)20(26)14-10-19(25)24(11-14)12-15-6-4-5-9-21-15/h4-6,9,14H,2-3,7-8,10-13H2,1H3
• InChIKey: YEQDVIDWUJICBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-oxo-1-(pyridin-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-methyl-5-oxo-1-(pyridin-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-methyl-5-oxo-1-(2-pyridinylmethyl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6205518
• LogD (pH = 7.4): 0.6380116
• Log P: 0.63823915
• Molar Refractivity: 99.8357 cm^3
• Polarizability: 37.94283 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.01
• LOG S: -1.91
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 5