N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 508667
• Molecular Formular: C24H29N3O4
• Molecular Mass: 423.50476
• Monoisotopic Mass: 423.21580642
• SMILES: c1(nc2c(o1)cc(C(=O)NCC1CN(CCC1)CCOC)cc2)c1cc(OC)ccc1
• Canonical SMILES: COCCN1CCCC(C1)CNC(=O)c1ccc2c(c1)oc(n2)c1cccc(c1)OC
• InChI: InChI=1S/C24H29N3O4/c1-29-12-11-27-10-4-5-17(16-27)15-25-23(28)18-8-9-21-22(14-18)31-24(26-21)19-6-3-7-20(13-19)30-2/h3,6-9,13-14,17H,4-5,10-12,15-16H2,1-2H3,(H,25,28)
• InChIKey: LUDWIZQEBBXWGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: N-{[1-(2-methoxyethyl)-3-piperidinyl]methyl}-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.45363
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.33970773
• LogD (pH = 7.4): 1.338006
• Log P: 2.7432687
• Molar Refractivity: 129.4768 cm^3
• Polarizability: 47.522118 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.52
• LOG S: -4.43
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 6