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

• ChemBase ID: 615911
• Molecular Formular: C24H23ClN4O3
• Molecular Mass: 450.91742
• Monoisotopic Mass: 450.1458683
• SMILES: c1(nc(c(o1)C)CN1C(c2nc3c([nH]2)cccc3)CCCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1c1nc2c([nH]1)cccc2)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C24H23ClN4O3/c1-14-19(28-24(32-14)15-10-21-22(11-16(15)25)31-13-30-21)12-29-9-5-4-8-20(29)23-26-17-6-2-3-7-18(17)27-23/h2-3,6-7,10-11,20H,4-5,8-9,12-13H2,1H3,(H,26,27)
• InChIKey: UVRRPFLARMTLSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(1-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 76.41 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: 4.47
• LOG S: -4.85

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.40065
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5685058
• LogD (pH = 7.4): 4.4923396
• Log P: 4.5358357
• Molar Refractivity: 130.3483 cm^3
• Polarizability: 48.444256 Å^3
• Polar Surface Area: 76.41 Å^2