N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 327852
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c1(cc(no1)C(C)C)C(=O)NCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C16H18N4O3/c1-9(2)12-7-14(23-20-12)16(21)17-8-15-18-11-5-4-10(22-3)6-13(11)19-15/h4-7,9H,8H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: BLIDDIOEZMZEPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-isopropyl-N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]-1,2-oxazole-5-carboxamide
• Synonyms: 3-isopropyl-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.100699
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4174298
• LogD (pH = 7.4): 1.6295586
• Log P: 1.6332275
• Molar Refractivity: 84.4588 cm^3
• Polarizability: 32.874943 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.66
• LOG S: -2.9
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 5