2-(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,3-benzothiazole

• ChemBase ID: 686218
• Molecular Formular: C24H23N3O4S
• Molecular Mass: 449.52212
• Monoisotopic Mass: 449.14092723
• SMILES: c1(nc2c(s1)cccc2)C1N(Cc2nc(oc2C)c2cc3c(c(c2)OC)OCO3)CCC1
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)CN1CCCC1c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C24H23N3O4S/c1-14-17(25-23(31-14)15-10-19(28-2)22-20(11-15)29-13-30-22)12-27-9-5-7-18(27)24-26-16-6-3-4-8-21(16)32-24/h3-4,6,8,10-11,18H,5,7,9,12-13H2,1-2H3
• InChIKey: FFQCADDMBKOVRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,3-benzothiazole
• Synonyms: 2-(1-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-pyrrolidinyl)-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.69515
• LogD (pH = 7.4): 4.0441093
• Log P: 4.183519
• Molar Refractivity: 129.5659 cm^3
• Polarizability: 48.222725 Å^3
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.2
• LOG S: -3.78
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 4