N-methyl-2-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 325049
• Molecular Formular: C23H21N3O2
• Molecular Mass: 371.43174
• Monoisotopic Mass: 371.16337693
• SMILES: n1c(oc2c1cc(C(=O)N(Cc1cnccc1)C)cc2)CCc1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(o2)CCc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C23H21N3O2/c1-26(16-18-8-5-13-24-15-18)23(27)19-10-11-21-20(14-19)25-22(28-21)12-9-17-6-3-2-4-7-17/h2-8,10-11,13-15H,9,12,16H2,1H3
• InChIKey: HYOUBKWQJOAGTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-methyl-2-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-methyl-2-(2-phenylethyl)-N-(3-pyridinylmethyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4543555
• LogD (pH = 7.4): 3.5256221
• Log P: 3.5266318
• Molar Refractivity: 107.8142 cm^3
• Polarizability: 42.1716 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.08
• LOG S: -4.82
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 6