N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide

• ChemBase ID: 386695
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: c1(nc2c([nH]1)ccc(c2)C)SCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CSc1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1S/C19H22N4O3S/c1-11-3-4-15-16(5-11)22-19(21-15)27-10-18(24)20-17-9-25-8-13(17)7-14-6-12(2)23-26-14/h3-6,13,17H,7-10H2,1-2H3,(H,20,24)(H,21,22)/t13-,17+/m1/s1
• InChIKey: NTYFALYMTNHKND-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide
• Synonyms: 2-[(5-methyl-1H-benzimidazol-2-yl)thio]-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.662831
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8363348
• LogD (pH = 7.4): 1.88681
• Log P: 1.8877072
• Molar Refractivity: 103.9805 cm^3
• Polarizability: 40.881348 Å^3
• Polar Surface Area: 93.04 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: 2.02
• LOG S: -3.73
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6