(3S)-N,N-dimethyl-1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)pyrrolidin-3-amine

• ChemBase ID: 564906
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N1C[C@H](CC1)N(C)C
• Canonical SMILES: CN([C@H]1CCN(C1)C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C19H22N4O3S/c1-12-20-15-8-14(4-5-17(15)27-12)25-11-18-21-16(10-26-18)19(24)23-7-6-13(9-23)22(2)3/h4-5,8,10,13H,6-7,9,11H2,1-3H3/t13-/m0/s1
• InChIKey: SFKFLKRUGPYZDF-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N,N-dimethyl-1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S)-N,N-dimethyl-1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)pyrrolidin-3-amine
• Synonyms: (3S)-N,N-dimethyl-1-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6302626
• LogD (pH = 7.4): 0.043208886
• Log P: 1.4690853
• Molar Refractivity: 101.7671 cm^3
• Polarizability: 40.17304 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.53
• LOG S: -2.88
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 5