2-[(3,4-dimethoxyphenyl)methyl]-6-(3-propoxypiperidine-1-carbonyl)-1,3-benzoxazole

• ChemBase ID: 712653
• Molecular Formular: C25H30N2O5
• Molecular Mass: 438.5161
• Monoisotopic Mass: 438.21547207
• SMILES: n1c(oc2c1ccc(C(=O)N1CC(OCCC)CCC1)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)c1ccc2c(c1)oc(n2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H30N2O5/c1-4-12-31-19-6-5-11-27(16-19)25(28)18-8-9-20-22(15-18)32-24(26-20)14-17-7-10-21(29-2)23(13-17)30-3/h7-10,13,15,19H,4-6,11-12,14,16H2,1-3H3
• InChIKey: VGQCLOMVAOEBIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dimethoxyphenyl)methyl]-6-(3-propoxypiperidine-1-carbonyl)-1,3-benzoxazole
• IUPAC Traditional name: 2-[(3,4-dimethoxyphenyl)methyl]-6-(3-propoxypiperidine-1-carbonyl)-1,3-benzoxazole
• Synonyms: 2-(3,4-dimethoxybenzyl)-6-[(3-propoxy-1-piperidinyl)carbonyl]-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5578368
• LogD (pH = 7.4): 3.5578392
• Log P: 3.5578392
• Molar Refractivity: 121.2112 cm^3
• Polarizability: 47.745674 Å^3
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.48
• LOG S: -4.8
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 4