3-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole

• ChemBase ID: 737498
• Molecular Formular: C19H19ClN4O4
• Molecular Mass: 402.83156
• Monoisotopic Mass: 402.10948279
• SMILES: c1(nc(c(o1)C)CN1C(c2nonc2C)CCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCCC1c1nonc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C19H19ClN4O4/c1-10-18(23-28-22-10)15-4-3-5-24(15)8-14-11(2)27-19(21-14)12-6-16-17(7-13(12)20)26-9-25-16/h6-7,15H,3-5,8-9H2,1-2H3
• InChIKey: BIHKGEDUVUHPJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• IUPAC Traditional name: 3-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• Synonyms: 3-(1-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-pyrrolidinyl)-4-methyl-1,2,5-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6714066
• LogD (pH = 7.4): 2.5004222
• Log P: 2.5335298
• Molar Refractivity: 111.9497 cm^3
• Polarizability: 39.264935 Å^3
• Polar Surface Area: 86.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.73
• LOG S: -2.31
• Polar Surface Area: 86.65 Å^2
• Rotatable Bonds: 4