(2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 675786
• Molecular Formular: C22H20N4O2S
• Molecular Mass: 404.4848
• Monoisotopic Mass: 404.1306969
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)[C@H]2N(Cc3ncsc3)CCC2)cc1
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1cscn1)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C22H20N4O2S/c27-21(19-5-3-11-26(19)12-17-13-29-14-23-17)24-16-9-7-15(8-10-16)22-25-18-4-1-2-6-20(18)28-22/h1-2,4,6-10,13-14,19H,3,5,11-12H2,(H,24,27)/t19-/m0/s1
• InChIKey: GDXMXKOIEZZJFY-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(1,3-thiazol-4-ylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.837558
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1271548
• LogD (pH = 7.4): 3.5472038
• Log P: 3.5563362
• Molar Refractivity: 122.7018 cm^3
• Polarizability: 44.510624 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.53
• LOG S: -4.31
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5