N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase ID: 684640
• Molecular Formular: C18H16N6O2
• Molecular Mass: 348.35864
• Monoisotopic Mass: 348.13347378
• SMILES: n1c2c(oc1CNC(=O)c1ccc(Cn3nnnc3)cc1)cccc2C
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NCc1oc2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H16N6O2/c1-12-3-2-4-15-17(12)21-16(26-15)9-19-18(25)14-7-5-13(6-8-14)10-24-11-20-22-23-24/h2-8,11H,9-10H2,1H3,(H,19,25)
• InChIKey: JWBCDBYJPAJJAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• Synonyms: N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-4-(1H-tetrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.632692
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8091807
• LogD (pH = 7.4): 1.8091817
• Log P: 1.8091817
• Molar Refractivity: 107.7682 cm^3
• Polarizability: 36.281185 Å^3
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.02
• LOG S: -3.46
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 5