N-[4-(oxolan-2-yl)butyl]-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase ID: 527614
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: c1(C(=O)NCCCCC2OCCC2)c(NCC=C)cccc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)NCCCCC1CCCO1
• InChI: InChI=1S/C18H26N2O2/c1-2-12-19-17-11-4-3-10-16(17)18(21)20-13-6-5-8-15-9-7-14-22-15/h2-4,10-11,15,19H,1,5-9,12-14H2,(H,20,21)
• InChIKey: FFTFJGOUIWDEHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(oxolan-2-yl)butyl]-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC Traditional name: N-[4-(oxolan-2-yl)butyl]-2-(prop-2-en-1-ylamino)benzamide
• Synonyms: 2-(allylamino)-N-[4-(tetrahydrofuran-2-yl)butyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.357024
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3414977
• LogD (pH = 7.4): 3.342063
• Log P: 3.3420703
• Molar Refractivity: 91.7553 cm^3
• Polarizability: 34.27923 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.29
• LOG S: -4.21
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 9