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

• ChemBase ID: 725355
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: C(=O)(N1C(COC)CCCC1)c1cc2oc(nc2cc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COCC1CCCCN1C(=O)c1ccc2c(c1)oc(n2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H28N2O5/c1-28-15-18-6-4-5-11-26(18)24(27)17-8-9-19-21(14-17)31-23(25-19)13-16-7-10-20(29-2)22(12-16)30-3/h7-10,12,14,18H,4-6,11,13,15H2,1-3H3
• InChIKey: CTHQNOJMXFRMLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dimethoxyphenyl)methyl]-6-[2-(methoxymethyl)piperidine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-[(3,4-dimethoxyphenyl)methyl]-6-[2-(methoxymethyl)piperidine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-(3,4-dimethoxybenzyl)-6-{[2-(methoxymethyl)-1-piperidinyl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.123075
• LogD (pH = 7.4): 3.1230776
• Log P: 3.1230776
• Molar Refractivity: 116.5396 cm^3
• Polarizability: 45.90548 Å^3
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.04
• LOG S: -3.86
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 4