6-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-2-methyl-1,3-benzoxazole

• ChemBase ID: 703073
• Molecular Formular: C23H24N2O4
• Molecular Mass: 392.44766
• Monoisotopic Mass: 392.17360726
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)C)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: Cc1nc2c(o1)cc(cc2)C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H24N2O4/c1-15-24-18-6-5-17(11-20(18)29-15)22(26)25-9-3-8-23(2,13-25)12-16-4-7-19-21(10-16)28-14-27-19/h4-7,10-11H,3,8-9,12-14H2,1-2H3
• InChIKey: MQLXMZFLKCZPOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-2-methyl-1,3-benzoxazole
• IUPAC Traditional name: 6-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-2-methyl-1,3-benzoxazole
• Synonyms: 6-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}-2-methyl-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5358624
• LogD (pH = 7.4): 3.5358684
• Log P: 3.5358684
• Molar Refractivity: 107.5102 cm^3
• Polarizability: 42.639866 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.42
• LOG S: -6.33
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 3