2-(2-methoxyethyl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 511763
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: n1c(oc2c1ccc(C(=O)N(Cc1cc(n3nccc3)ccc1)C)c2)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C22H22N4O3/c1-25(15-16-5-3-6-18(13-16)26-11-4-10-23-26)22(27)17-7-8-19-20(14-17)29-21(24-19)9-12-28-2/h3-8,10-11,13-14H,9,12,15H2,1-2H3
• InChIKey: VEDYXJWODJCEPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-(2-methoxyethyl)-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(2-methoxyethyl)-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6140454
• LogD (pH = 7.4): 2.6141045
• Log P: 2.6141055
• Molar Refractivity: 110.1627 cm^3
• Polarizability: 43.147755 Å^3
• Polar Surface Area: 73.39 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: 1.96
• LOG S: -4.47
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 6