2-[1-(2,3-dihydro-1H-inden-2-yl)-5-(2-methyl-1,3-benzoxazol-6-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 723931
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: n1(c(nc(n1)CC(=O)N)c1cc2oc(nc2cc1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1ccc2c(c1)oc(n2)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H19N5O2/c1-12-23-17-7-6-15(10-18(17)28-12)21-24-20(11-19(22)27)25-26(21)16-8-13-4-2-3-5-14(13)9-16/h2-7,10,16H,8-9,11H2,1H3,(H2,22,27)
• InChIKey: ULYYXLMQPXIRMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,3-dihydro-1H-inden-2-yl)-5-(2-methyl-1,3-benzoxazol-6-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(2,3-dihydro-1H-inden-2-yl)-5-(2-methyl-1,3-benzoxazol-6-yl)-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[1-(2,3-dihydro-1H-inden-2-yl)-5-(2-methyl-1,3-benzoxazol-6-yl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.616083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.060311
• LogD (pH = 7.4): 3.060337
• Log P: 3.0603375
• Molar Refractivity: 125.481 cm^3
• Polarizability: 40.82575 Å^3
• Polar Surface Area: 99.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.44
• LOG S: -4.01
• Polar Surface Area: 99.83 Å^2
• Rotatable Bonds: 4