5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-(propan-2-yl)-1,3-benzoxazole

• ChemBase ID: 725488
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)C(C)C)C(c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccco1)c1ccc2c(c1)nc(o2)C(C)C
• InChI: InChI=1S/C19H20N2O3/c1-12(2)18-20-14-11-13(7-8-16(14)24-18)19(22)21-9-3-5-15(21)17-6-4-10-23-17/h4,6-8,10-12,15H,3,5,9H2,1-2H3
• InChIKey: AJQSULGOSUUTTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-(propan-2-yl)-1,3-benzoxazole
• IUPAC Traditional name: 5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-isopropyl-1,3-benzoxazole
• Synonyms: 5-{[2-(2-furyl)pyrrolidin-1-yl]carbonyl}-2-isopropyl-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2347279
• LogD (pH = 7.4): 3.234729
• Log P: 3.234729
• Molar Refractivity: 89.4517 cm^3
• Polarizability: 35.19642 Å^3
• Polar Surface Area: 59.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.09
• LOG S: -3.35
• Polar Surface Area: 59.48 Å^2
• Rotatable Bonds: 3