N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 676928
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(noc(c1)CCC)C(=O)NC(c1ncccc1C)C1CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C17H21N3O2/c1-3-5-13-10-14(20-22-13)17(21)19-16(12-7-8-12)15-11(2)6-4-9-18-15/h4,6,9-10,12,16H,3,5,7-8H2,1-2H3,(H,19,21)
• InChIKey: RHMBKVVCNOMPOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[cyclopropyl(3-methyl-2-pyridinyl)methyl]-5-propyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.398505
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0124638
• LogD (pH = 7.4): 3.0582159
• Log P: 3.058838
• Molar Refractivity: 84.0398 cm^3
• Polarizability: 31.707058 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -1.8
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6