(2R)-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide

• ChemBase ID: 845637
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: n1c(oc2c1cc(cc2)C)c1cc(c(NC(=O)[C@@H]2NC(=O)CC2)cc1)C
• Canonical SMILES: O=C1CC[C@@H](N1)C(=O)Nc1ccc(cc1C)c1oc2c(n1)cc(cc2)C
• InChI: InChI=1S/C20H19N3O3/c1-11-3-7-17-16(9-11)23-20(26-17)13-4-5-14(12(2)10-13)22-19(25)15-6-8-18(24)21-15/h3-5,7,9-10,15H,6,8H2,1-2H3,(H,21,24)(H,22,25)/t15-/m1/s1
• InChIKey: SBSLOUAUOVQFDW-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R)-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide
• Synonyms: (2R)-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.353132
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9428592
• LogD (pH = 7.4): 2.9428217
• Log P: 2.942865
• Molar Refractivity: 108.2142 cm^3
• Polarizability: 38.510693 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.05
• LOG S: -3.5
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 3