4-chloro-N-(furan-2-ylmethyl)-N-(prop-2-en-1-yl)-2-propanamidobenzamide

• ChemBase ID: 548181
• Molecular Formular: C18H19ClN2O3
• Molecular Mass: 346.80806
• Monoisotopic Mass: 346.10842016
• SMILES: c1(C(=O)N(Cc2occc2)CC=C)c(NC(=O)CC)cc(cc1)Cl
• Canonical SMILES: C=CCN(C(=O)c1ccc(cc1NC(=O)CC)Cl)Cc1ccco1
• InChI: InChI=1S/C18H19ClN2O3/c1-3-9-21(12-14-6-5-10-24-14)18(23)15-8-7-13(19)11-16(15)20-17(22)4-2/h3,5-8,10-11H,1,4,9,12H2,2H3,(H,20,22)
• InChIKey: LEOXLPREWMZCBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(furan-2-ylmethyl)-N-(prop-2-en-1-yl)-2-propanamidobenzamide
• IUPAC Traditional name: 4-chloro-N-(furan-2-ylmethyl)-N-(prop-2-en-1-yl)-2-propanamidobenzamide
• Synonyms: N-allyl-4-chloro-N-(2-furylmethyl)-2-(propionylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.464054
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9794986
• LogD (pH = 7.4): 3.979495
• Log P: 3.9794986
• Molar Refractivity: 95.3907 cm^3
• Polarizability: 35.3636 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.59
• LOG S: -4.79
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 7