N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 450284
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: N1(C(=O)C2(CC2)C)C(C(=O)Nc2ccc(c3nc4c(o3)cccc4)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1(C)CC1)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C23H23N3O3/c1-23(12-13-23)22(28)26-14-4-6-18(26)20(27)24-16-10-8-15(9-11-16)21-25-17-5-2-3-7-19(17)29-21/h2-3,5,7-11,18H,4,6,12-14H2,1H3,(H,24,27)
• InChIKey: FOJQUHROOBHIEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
• Synonyms: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(1-methylcyclopropyl)carbonyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.822443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.654301
• LogD (pH = 7.4): 3.6543016
• Log P: 3.654303
• Molar Refractivity: 119.5744 cm^3
• Polarizability: 43.46663 Å^3
• Polar Surface Area: 75.44 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: 3.31
• LOG S: -5.22
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4