N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 498130
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: n1c(oc2c1ccc(c2)C)CCCNC(=O)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: Cc1ccc2c(c1)oc(n2)CCCNC(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C20H19N5O2/c1-13-8-9-16-17(11-13)27-18(24-16)7-4-10-21-20(26)15-6-3-2-5-14(15)19-22-12-23-25-19/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,21,26)(H,22,23,25)
• InChIKey: BOFIGFNMOPDUKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.829955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3157299
• LogD (pH = 7.4): 3.3004239
• Log P: 3.3159702
• Molar Refractivity: 113.406 cm^3
• Polarizability: 39.742416 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.39
• LOG S: -3.88
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 6