1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-(1-ethyl-1H-1,2,3-triazol-4-yl)-1-methylurea

• ChemBase ID: 495348
• Molecular Formular: C13H15N7O2
• Molecular Mass: 301.3039
• Monoisotopic Mass: 301.12872276
• SMILES: c1(nnn(c1)CC)NC(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CCn1nnc(c1)NC(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C13H15N7O2/c1-3-20-8-12(15-18-20)14-13(21)19(2)7-9-4-5-10-11(6-9)17-22-16-10/h4-6,8H,3,7H2,1-2H3,(H,14,21)
• InChIKey: GTHGQTJMWRVQMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-(1-ethyl-1H-1,2,3-triazol-4-yl)-1-methylurea
• IUPAC Traditional name: 1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-(1-ethyl-1,2,3-triazol-4-yl)-1-methylurea
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N'-(1-ethyl-1H-1,2,3-triazol-4-yl)-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.869342
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3975064
• LogD (pH = 7.4): 1.3973683
• Log P: 1.3975083
• Molar Refractivity: 92.403 cm^3
• Polarizability: 30.011375 Å^3
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.13
• LOG S: -2.82
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 4