5-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-2-(propan-2-yl)-1,3-benzoxazole

• ChemBase ID: 643579
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)c2cc3nc(oc3cc2)C(C)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1ccc2c(c1)nc(o2)C(C)C
• InChI: InChI=1S/C23H24N4O2/c1-13(2)22-26-18-12-15(7-9-20(18)29-22)23(28)27-10-4-5-19(27)21-24-16-8-6-14(3)11-17(16)25-21/h6-9,11-13,19H,4-5,10H2,1-3H3,(H,24,25)
• InChIKey: DQDUDXUPZAUYOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-2-(propan-2-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-isopropyl-5-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-isopropyl-5-{[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.603457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.037294
• LogD (pH = 7.4): 4.1969814
• Log P: 4.1995177
• Molar Refractivity: 110.4146 cm^3
• Polarizability: 44.4304 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.11
• LOG S: -6.67
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2