4-{3-[cyclopentyl(prop-2-en-1-yl)amino]propanamido}benzamide

• ChemBase ID: 746998
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: C(=O)(c1ccc(NC(=O)CCN(C2CCCC2)CC=C)cc1)N
• Canonical SMILES: C=CCN(C1CCCC1)CCC(=O)Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C18H25N3O2/c1-2-12-21(16-5-3-4-6-16)13-11-17(22)20-15-9-7-14(8-10-15)18(19)23/h2,7-10,16H,1,3-6,11-13H2,(H2,19,23)(H,20,22)
• InChIKey: RGLOJRJPZOYEHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[cyclopentyl(prop-2-en-1-yl)amino]propanamido}benzamide
• IUPAC Traditional name: 4-{3-[cyclopentyl(prop-2-en-1-yl)amino]propanamido}benzamide
• Synonyms: 4-({3-[allyl(cyclopentyl)amino]propanoyl}amino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.512906
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1553361
• LogD (pH = 7.4): -0.054120984
• Log P: 2.2760594
• Molar Refractivity: 93.7037 cm^3
• Polarizability: 35.167717 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.55
• LOG S: -3.67
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 8