3-(2-amino-1,3-thiazol-4-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide

• ChemBase ID: 467907
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: n1c(scc1CCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1)N
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCc1csc(n1)N
• InChI: InChI=1S/C15H20N4O3S/c1-9-4-12(22-19-9)5-10-6-21-7-13(10)18-14(20)3-2-11-8-23-15(16)17-11/h4,8,10,13H,2-3,5-7H2,1H3,(H2,16,17)(H,18,20)/t10-,13+/m1/s1
• InChIKey: FNTJVNRSSOBVHX-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.633091
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.018135738
• LogD (pH = 7.4): 0.0784316
• Log P: 0.079260804
• Molar Refractivity: 86.4313 cm^3
• Polarizability: 32.597687 Å^3
• Polar Surface Area: 103.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.56
• LOG S: -2.48
• Polar Surface Area: 103.27 Å^2
• Rotatable Bonds: 6