N-(furan-2-ylmethyl)-N'-[2-(methylsulfanyl)phenyl]-N-(prop-2-en-1-yl)butanediamide

• ChemBase ID: 680984
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: C(=O)(N(Cc1occc1)CC=C)CCC(=O)Nc1c(SC)cccc1
• Canonical SMILES: C=CCN(C(=O)CCC(=O)Nc1ccccc1SC)Cc1ccco1
• InChI: InChI=1S/C19H22N2O3S/c1-3-12-21(14-15-7-6-13-24-15)19(23)11-10-18(22)20-16-8-4-5-9-17(16)25-2/h3-9,13H,1,10-12,14H2,2H3,(H,20,22)
• InChIKey: FJUZMLBUYICAAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-N'-[2-(methylsulfanyl)phenyl]-N-(prop-2-en-1-yl)butanediamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-N'-[2-(methylsulfanyl)phenyl]-N-(prop-2-en-1-yl)succinamide
• Synonyms: N-allyl-N-(2-furylmethyl)-N'-[2-(methylthio)phenyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.134188
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.820415
• LogD (pH = 7.4): 2.8204143
• Log P: 2.8204153
• Molar Refractivity: 102.355 cm^3
• Polarizability: 38.569633 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -4.3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 9