(2S)-1-{2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl}pyrrolidine-2-carboxamide

• ChemBase ID: 843623
• Molecular Formular: C20H18ClN3O3
• Molecular Mass: 383.82822
• Monoisotopic Mass: 383.10366913
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)Cc2cc(Cl)ccc2)[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H18ClN3O3/c21-14-4-1-3-12(9-14)10-18-23-15-7-6-13(11-17(15)27-18)20(26)24-8-2-5-16(24)19(22)25/h1,3-4,6-7,9,11,16H,2,5,8,10H2,(H2,22,25)/t16-/m0/s1
• InChIKey: AFPVWLKANCHJPT-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl}pyrrolidine-2-carboxamide
• Synonyms: 1-{[2-(3-chlorobenzyl)-1,3-benzoxazol-6-yl]carbonyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.186797
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.468099
• LogD (pH = 7.4): 2.4681015
• Log P: 2.4681015
• Molar Refractivity: 100.7554 cm^3
• Polarizability: 39.57931 Å^3
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -4.28
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 4