N-(furan-2-ylmethyl)-2-[(prop-2-en-1-yl)amino]-N-(pyridin-4-ylmethyl)benzamide

• ChemBase ID: 519007
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: C(=O)(c1c(NCC=C)cccc1)N(Cc1occc1)Cc1ccncc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)N(Cc1ccco1)Cc1ccncc1
• InChI: InChI=1S/C21H21N3O2/c1-2-11-23-20-8-4-3-7-19(20)21(25)24(16-18-6-5-14-26-18)15-17-9-12-22-13-10-17/h2-10,12-14,23H,1,11,15-16H2
• InChIKey: HABNZRZLOAJHDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-2-[(prop-2-en-1-yl)amino]-N-(pyridin-4-ylmethyl)benzamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-2-(prop-2-en-1-ylamino)-N-(pyridin-4-ylmethyl)benzamide
• Synonyms: 2-(allylamino)-N-(2-furylmethyl)-N-(pyridin-4-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.916113
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.306661
• LogD (pH = 7.4): 3.4151604
• Log P: 3.4167867
• Molar Refractivity: 103.7455 cm^3
• Polarizability: 38.413902 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.07
• LOG S: -3.05
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 8