2-(4-chloro-2-methylphenoxy)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase ID: 732028
• Molecular Formular: C18H21ClN2O4
• Molecular Mass: 364.82334
• Monoisotopic Mass: 364.11898484
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)COc2c(cc(cc2)Cl)C)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C18H21ClN2O4/c1-11-5-14(19)3-4-17(11)24-10-18(22)20-16-9-23-8-13(16)7-15-6-12(2)21-25-15/h3-6,13,16H,7-10H2,1-2H3,(H,20,22)/t13-,16+/m1/s1
• InChIKey: ZEBBDGSVYLCLTH-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.292468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0466838
• LogD (pH = 7.4): 2.0466843
• Log P: 2.0466893
• Molar Refractivity: 93.9582 cm^3
• Polarizability: 36.10833 Å^3
• Polar Surface Area: 73.59 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: 2.37
• LOG S: -3.88
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6