2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(3-methylpyridin-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 371106
• Molecular Formular: C25H25N3O4
• Molecular Mass: 431.4837
• Monoisotopic Mass: 431.1845063
• SMILES: n1c(oc2c1ccc(C(=O)NCCc1ncccc1C)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NCCc1ncccc1C
• InChI: InChI=1S/C25H25N3O4/c1-16-5-4-11-26-19(16)10-12-27-25(29)18-7-8-20-22(15-18)32-24(28-20)14-17-6-9-21(30-2)23(13-17)31-3/h4-9,11,13,15H,10,12,14H2,1-3H3,(H,27,29)
• InChIKey: KEWXIWMYMHTGPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(3-methylpyridin-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(3-methylpyridin-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(3,4-dimethoxybenzyl)-N-[2-(3-methyl-2-pyridinyl)ethyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.45553
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2437723
• LogD (pH = 7.4): 3.3730018
• Log P: 3.3749504
• Molar Refractivity: 120.4613 cm^3
• Polarizability: 47.190536 Å^3
• Polar Surface Area: 86.48 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: 3.47
• LOG S: -6.06
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6