N-(3-chloro-4-propanamidophenyl)-4-[(prop-2-en-1-yl)amino]benzamide

• ChemBase ID: 365180
• Molecular Formular: C19H20ClN3O2
• Molecular Mass: 357.834
• Monoisotopic Mass: 357.12440458
• SMILES: C(=O)(Nc1cc(c(NC(=O)CC)cc1)Cl)c1ccc(NCC=C)cc1
• Canonical SMILES: C=CCNc1ccc(cc1)C(=O)Nc1ccc(c(c1)Cl)NC(=O)CC
• InChI: InChI=1S/C19H20ClN3O2/c1-3-11-21-14-7-5-13(6-8-14)19(25)22-15-9-10-17(16(20)12-15)23-18(24)4-2/h3,5-10,12,21H,1,4,11H2,2H3,(H,22,25)(H,23,24)
• InChIKey: HZLYZCDWDYQCER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-propanamidophenyl)-4-[(prop-2-en-1-yl)amino]benzamide
• IUPAC Traditional name: N-(3-chloro-4-propanamidophenyl)-4-(prop-2-en-1-ylamino)benzamide
• Synonyms: 4-(allylamino)-N-[3-chloro-4-(propionylamino)phenyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.805159
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.8093612
• LogD (pH = 7.4): 3.8114214
• Log P: 3.8114495
• Molar Refractivity: 105.2427 cm^3
• Polarizability: 37.9601 Å^3
• Polar Surface Area: 70.23 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: 3.01
• LOG S: -4.38
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 7