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

• ChemBase ID: 521405
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)CCCc2ccccc2)CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)C(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C23H26N2O3/c1-27-16-18-12-13-25(15-18)23(26)19-10-11-21-20(14-19)24-22(28-21)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-11,14,18H,5,8-9,12-13,15-16H2,1H3
• InChIKey: RRQFAKSEHHXTGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4831731
• LogD (pH = 7.4): 3.4831746
• Log P: 3.4831746
• Molar Refractivity: 108.5532 cm^3
• Polarizability: 42.63955 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.66
• LOG S: -5.36
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6