(2S)-2-(methoxymethyl)-N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 825853
• Molecular Formular: C15H19N3O4
• Molecular Mass: 305.32906
• Monoisotopic Mass: 305.1375561
• SMILES: c1(=O)n(c2c(o1)ccc(NC(=O)N1[C@H](COC)CCC1)c2)C
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1ccc2c(c1)n(C)c(=O)o2
• InChI: InChI=1S/C15H19N3O4/c1-17-12-8-10(5-6-13(12)22-15(17)20)16-14(19)18-7-3-4-11(18)9-21-2/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,16,19)/t11-/m0/s1
• InChIKey: USVUXGUXJGIAJR-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(methoxymethyl)-N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-2-(methoxymethyl)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrrolidine-1-carboxamide
• Synonyms: (2S)-2-(methoxymethyl)-N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.37231
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9657987
• LogD (pH = 7.4): 0.96579826
• Log P: 0.9657987
• Molar Refractivity: 80.9679 cm^3
• Polarizability: 30.40399 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.25
• LOG S: -2.95
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 3