2-[methyl(pyridin-3-ylmethyl)amino]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase ID: 520500
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CN(Cc2cnccc2)C)COC1
• Canonical SMILES: CN(Cc1cccnc1)CC(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C18H24N4O3/c1-13-6-16(25-21-13)7-15-11-24-12-17(15)20-18(23)10-22(2)9-14-4-3-5-19-8-14/h3-6,8,15,17H,7,9-12H2,1-2H3,(H,20,23)/t15-,17+/m1/s1
• InChIKey: VNUGDRGCDCYVNR-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.373579
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3966795
• LogD (pH = 7.4): -0.26533824
• Log P: -0.1893813
• Molar Refractivity: 94.0348 cm^3
• Polarizability: 36.060368 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.13
• LOG S: -1.61
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 7