N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 315452
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(ncnn1C)C(NC(=O)c1cc2nc(oc2cc1)C(C)C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1ccc2c(c1)nc(o2)C(C)C)C
• InChI: InChI=1S/C19H25N5O2/c1-11(2)8-15(17-20-10-21-24(17)5)22-18(25)13-6-7-16-14(9-13)23-19(26-16)12(3)4/h6-7,9-12,15H,8H2,1-5H3,(H,22,25)
• InChIKey: FBDIIRSAVWDVMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-isopropyl-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-isopropyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.422033
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1225808
• LogD (pH = 7.4): 3.1226225
• Log P: 3.122623
• Molar Refractivity: 110.5249 cm^3
• Polarizability: 38.59346 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.41
• LOG S: -3.85
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6