N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase ID: 688529
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)c1c(NCC=C)cccc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H20N4O/c1-2-12-20-15-8-4-3-7-14(15)19(24)21-13-11-18-22-16-9-5-6-10-17(16)23-18/h2-10,20H,1,11-13H2,(H,21,24)(H,22,23)
• InChIKey: OCFPRSBAMFWSPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(prop-2-en-1-ylamino)benzamide
• Synonyms: 2-(allylamino)-N-[2-(1H-benzimidazol-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805672
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.995222
• LogD (pH = 7.4): 3.2186475
• Log P: 3.2225006
• Molar Refractivity: 96.9391 cm^3
• Polarizability: 37.20325 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.17
• LOG S: -4.24
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7