3-[N-(2-phenylethyl)-1-{2-[(prop-2-en-1-yl)amino]phenyl}formamido]propanamide

• ChemBase ID: 742637
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C(=O)(c1c(NCC=C)cccc1)N(CCC(=O)N)CCc1ccccc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)N(CCc1ccccc1)CCC(=O)N
• InChI: InChI=1S/C21H25N3O2/c1-2-14-23-19-11-7-6-10-18(19)21(26)24(16-13-20(22)25)15-12-17-8-4-3-5-9-17/h2-11,23H,1,12-16H2,(H2,22,25)
• InChIKey: DBSQEXOOMKEZBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[N-(2-phenylethyl)-1-{2-[(prop-2-en-1-yl)amino]phenyl}formamido]propanamide
• IUPAC Traditional name: 3-[N-(2-phenylethyl)-1-[2-(prop-2-en-1-ylamino)phenyl]formamido]propanamide
• Synonyms: 2-(allylamino)-N-(3-amino-3-oxopropyl)-N-(2-phenylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.263433
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0459123
• LogD (pH = 7.4): 3.046447
• Log P: 3.046454
• Molar Refractivity: 106.2601 cm^3
• Polarizability: 39.596222 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.97
• LOG S: -4.3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 10