3-cyclopentaneamido-N-(furan-2-ylmethyl)-N-(prop-2-en-1-yl)benzamide

• ChemBase ID: 513686
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: C(=O)(N(Cc1occc1)CC=C)c1cc(NC(=O)C2CCCC2)ccc1
• Canonical SMILES: C=CCN(C(=O)c1cccc(c1)NC(=O)C1CCCC1)Cc1ccco1
• InChI: InChI=1S/C21H24N2O3/c1-2-12-23(15-19-11-6-13-26-19)21(25)17-9-5-10-18(14-17)22-20(24)16-7-3-4-8-16/h2,5-6,9-11,13-14,16H,1,3-4,7-8,12,15H2,(H,22,24)
• InChIKey: LZALARZIXHNUAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentaneamido-N-(furan-2-ylmethyl)-N-(prop-2-en-1-yl)benzamide
• IUPAC Traditional name: 3-cyclopentaneamido-N-(furan-2-ylmethyl)-N-(prop-2-en-1-yl)benzamide
• Synonyms: N-allyl-3-[(cyclopentylcarbonyl)amino]-N-(2-furylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.671489
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6938517
• LogD (pH = 7.4): 3.6938515
• Log P: 3.6938517
• Molar Refractivity: 102.5602 cm^3
• Polarizability: 38.257057 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: 3.71
• LOG S: -4.93
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 7