N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 482357
• Molecular Formular: C14H15N5O2
• Molecular Mass: 285.3012
• Monoisotopic Mass: 285.12257475
• SMILES: c1([nH]nnc1)C(=O)NCCCc1nc2c(o1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(n2)CCCNC(=O)c1cnn[nH]1
• InChI: InChI=1S/C14H15N5O2/c1-9-4-5-10-12(7-9)21-13(17-10)3-2-6-15-14(20)11-8-16-19-18-11/h4-5,7-8H,2-3,6H2,1H3,(H,15,20)(H,16,18,19)
• InChIKey: NHKZPWRVLWOWPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1623554
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.99102616
• LogD (pH = 7.4): -0.03477514
• Log P: 1.0742259
• Molar Refractivity: 77.0553 cm^3
• Polarizability: 29.49526 Å^3
• Polar Surface Area: 96.7 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: 1.46
• LOG S: -2.53
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 5