6-methyl-2-[1-(5-propyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 670386
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)c2noc(c2)CCC)CCC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C19H22N4O2/c1-3-5-13-11-16(22-25-13)19(24)23-9-4-6-17(23)18-20-14-8-7-12(2)10-15(14)21-18/h7-8,10-11,17H,3-6,9H2,1-2H3,(H,20,21)
• InChIKey: APGMJLGIFVJVIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-[1-(5-propyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-methyl-2-[1-(5-propyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-3H-1,3-benzodiazole
• Synonyms: 6-methyl-2-{1-[(5-propyl-3-isoxazolyl)carbonyl]-2-pyrrolidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6034355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2411427
• LogD (pH = 7.4): 3.4008234
• Log P: 3.4033592
• Molar Refractivity: 95.4521 cm^3
• Polarizability: 36.90548 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -3.02
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4