4-[1-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole

• ChemBase ID: 792872
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: c1(C2N(Cc3c(OCC(=C)C)c(OC)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: COc1cccc(c1OCC(=C)C)CN1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C21H28N2O3/c1-14(2)13-25-21-17(8-6-10-19(21)24-5)12-23-11-7-9-18(23)20-15(3)22-26-16(20)4/h6,8,10,18H,1,7,9,11-13H2,2-5H3
• InChIKey: IEVIZZYTYOFACD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
• IUPAC Traditional name: 4-[1-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
• Synonyms: 4-(1-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]benzyl}pyrrolidin-2-yl)-3,5-dimethylisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1445695
• LogD (pH = 7.4): 2.88384
• Log P: 3.4594257
• Molar Refractivity: 103.9788 cm^3
• Polarizability: 39.746914 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.62
• LOG S: -3.88
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 7