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

• ChemBase ID: 460901
• Molecular Formular: C19H21ClN2O5
• Molecular Mass: 392.83344
• Monoisotopic Mass: 392.11389946
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)OC)CCCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: COC(=O)C1CCCCN1Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C19H21ClN2O5/c1-11-14(9-22-6-4-3-5-15(22)19(23)24-2)21-18(27-11)12-7-16-17(8-13(12)20)26-10-25-16/h7-8,15H,3-6,9-10H2,1-2H3
• InChIKey: XSSRKZPNZOXZJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6510851
• LogD (pH = 7.4): 3.0668333
• Log P: 3.0758154
• Molar Refractivity: 108.3519 cm^3
• Polarizability: 39.05974 Å^3
• Polar Surface Area: 74.03 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: 3.25
• LOG S: -2.49
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 4