N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase ID: 588330
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: c12c(non1)ccc(c2)CNC(=O)c1c(NCC=C)cccc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C17H16N4O2/c1-2-9-18-14-6-4-3-5-13(14)17(22)19-11-12-7-8-15-16(10-12)21-23-20-15/h2-8,10,18H,1,9,11H2,(H,19,22)
• InChIKey: ZRMGCLJBJAKKDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(prop-2-en-1-ylamino)benzamide
• Synonyms: 2-(allylamino)-N-(2,1,3-benzoxadiazol-5-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.283953
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9755192
• LogD (pH = 7.4): 2.9760787
• Log P: 2.976086
• Molar Refractivity: 90.079 cm^3
• Polarizability: 33.656837 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.46
• LOG S: -4.41
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6