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

• ChemBase ID: 731999
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CCc2c(ncs2)C)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCc1scnc1C
• InChI: InChI=1S/C16H21N3O3S/c1-10-5-13(22-19-10)6-12-7-21-8-14(12)18-16(20)4-3-15-11(2)17-9-23-15/h5,9,12,14H,3-4,6-8H2,1-2H3,(H,18,20)/t12-,14+/m1/s1
• InChIKey: AIBZGFNXGAMTGY-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.657948
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.61349165
• LogD (pH = 7.4): 0.6138261
• Log P: 0.6138304
• Molar Refractivity: 87.211 cm^3
• Polarizability: 33.19022 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.04
• LOG S: -2.92
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6