N-butyl-N-(furan-2-ylmethyl)-2-methanesulfonamidopropanamide

• ChemBase ID: 449630
• Molecular Formular: C13H22N2O4S
• Molecular Mass: 302.38978
• Monoisotopic Mass: 302.13002819
• SMILES: S(=O)(=O)(NC(C(=O)N(Cc1occc1)CCCC)C)C
• Canonical SMILES: CCCCN(C(=O)C(NS(=O)(=O)C)C)Cc1ccco1
• InChI: InChI=1S/C13H22N2O4S/c1-4-5-8-15(10-12-7-6-9-19-12)13(16)11(2)14-20(3,17)18/h6-7,9,11,14H,4-5,8,10H2,1-3H3
• InChIKey: YRSFMXUIHBQPJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-(furan-2-ylmethyl)-2-methanesulfonamidopropanamide
• IUPAC Traditional name: N-butyl-N-(furan-2-ylmethyl)-2-methanesulfonamidopropanamide
• Synonyms: N-butyl-N-(2-furylmethyl)-2-[(methylsulfonyl)amino]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.133036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48419344
• LogD (pH = 7.4): 0.48349166
• Log P: 0.48420238
• Molar Refractivity: 76.0348 cm^3
• Polarizability: 30.355175 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -2.86
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 7