2-(2-chloro-N-methylacetamido)-N-(furan-2-ylmethyl)benzamide

• ChemBase ID: 251460
• Molecular Formular: C15H15ClN2O3
• Molecular Mass: 306.7442
• Monoisotopic Mass: 306.07712003
• SMILES: c1(c(N(C(=O)CCl)C)cccc1)C(=O)NCc1occc1
• Canonical SMILES: ClCC(=O)N(c1ccccc1C(=O)NCc1ccco1)C
• InChI: InChI=1S/C15H15ClN2O3/c1-18(14(19)9-16)13-7-3-2-6-12(13)15(20)17-10-11-5-4-8-21-11/h2-8H,9-10H2,1H3,(H,17,20)
• InChIKey: FPZCYIRLKMXFRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-N-methylacetamido)-N-(furan-2-ylmethyl)benzamide
• IUPAC Traditional name: 2-(2-chloro-N-methylacetamido)-N-(furan-2-ylmethyl)benzamide
• Synonyms: 2-[(chloroacetyl)(methyl)amino]-N-(2-furylmethyl)benzamide

Database IDs

• MDL Number: MFCD08691081
• PubChem SID: 164307370
• PubChem CID: 16226870

CALCULATED PROPERTIES

• Acid pKa: 14.17982
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.471402
• LogD (pH = 7.4): 1.4714022
• Log P: 1.4714022
• Molar Refractivity: 79.7687 cm^3
• Polarizability: 30.06517 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.743

Product Information

• Purity: 95%