(2S,4S)-4-amino-N-ethyl-1-[3-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 659069
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CCC(=O)N1[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CCn1c(=O)oc2c1cc(C)cc2)N
• InChI: InChI=1S/C18H24N4O4/c1-3-20-17(24)14-9-12(19)10-22(14)16(23)6-7-21-13-8-11(2)4-5-15(13)26-18(21)25/h4-5,8,12,14H,3,6-7,9-10,19H2,1-2H3,(H,20,24)/t12-,14-/m0/s1
• InChIKey: CSDKETALBXHADT-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-ethyl-1-[3-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-ethyl-1-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-ethyl-1-[3-(5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl)propanoyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.928916
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2604938
• LogD (pH = 7.4): -2.058704
• Log P: -0.3207813
• Molar Refractivity: 94.6347 cm^3
• Polarizability: 36.75512 Å^3
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.18
• LOG S: -3.29
• Polar Surface Area: 110.57 Å^2
• Rotatable Bonds: 5