5-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-2-(2-phenylethyl)-1,3-benzoxazole

• ChemBase ID: 843728
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)CCc2ccccc2)CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)C(=O)c1ccc2c(c1)nc(o2)CCc1ccccc1
• InChI: InChI=1S/C22H24N2O3/c1-26-15-17-11-12-24(14-17)22(25)18-8-9-20-19(13-18)23-21(27-20)10-7-16-5-3-2-4-6-16/h2-6,8-9,13,17H,7,10-12,14-15H2,1H3
• InChIKey: SRFJKSVOUQMURK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-2-(2-phenylethyl)-1,3-benzoxazole
• IUPAC Traditional name: 5-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-2-(2-phenylethyl)-1,3-benzoxazole
• Synonyms: 5-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-2-(2-phenylethyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0386045
• LogD (pH = 7.4): 3.038606
• Log P: 3.038606
• Molar Refractivity: 103.9522 cm^3
• Polarizability: 40.795338 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.13
• LOG S: -4.89
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5