6-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-methyl-1,3-benzoxazole

• ChemBase ID: 837103
• Molecular Formular: C17H16N2O3
• Molecular Mass: 296.32054
• Monoisotopic Mass: 296.11609238
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)C)C(c2occc2)CCC1
• Canonical SMILES: Cc1nc2c(o1)cc(cc2)C(=O)N1CCCC1c1ccco1
• InChI: InChI=1S/C17H16N2O3/c1-11-18-13-7-6-12(10-16(13)22-11)17(20)19-8-2-4-14(19)15-5-3-9-21-15/h3,5-7,9-10,14H,2,4,8H2,1H3
• InChIKey: YAQCIBDMBCSOKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-methyl-1,3-benzoxazole
• IUPAC Traditional name: 6-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-methyl-1,3-benzoxazole
• Synonyms: 6-{[2-(2-furyl)pyrrolidin-1-yl]carbonyl}-2-methyl-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.991201
• LogD (pH = 7.4): 1.9912068
• Log P: 1.9912069
• Molar Refractivity: 80.2503 cm^3
• Polarizability: 31.516697 Å^3
• Polar Surface Area: 59.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.21
• LOG S: -2.4
• Polar Surface Area: 59.48 Å^2
• Rotatable Bonds: 2