N-[2-(5-methylfuran-2-yl)ethyl]-3-[(3-oxopiperazin-1-yl)sulfonyl]benzamide

• ChemBase ID: 316101
• Molecular Formular: C18H21N3O5S
• Molecular Mass: 391.44144
• Monoisotopic Mass: 391.12019179
• SMILES: S(=O)(=O)(N1CC(=O)NCC1)c1cc(C(=O)NCCc2oc(cc2)C)ccc1
• Canonical SMILES: O=C1NCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCCc1ccc(o1)C
• InChI: InChI=1S/C18H21N3O5S/c1-13-5-6-15(26-13)7-8-20-18(23)14-3-2-4-16(11-14)27(24,25)21-10-9-19-17(22)12-21/h2-6,11H,7-10,12H2,1H3,(H,19,22)(H,20,23)
• InChIKey: SGMNLEYIEVGZLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methylfuran-2-yl)ethyl]-3-[(3-oxopiperazin-1-yl)sulfonyl]benzamide
• IUPAC Traditional name: N-[2-(5-methylfuran-2-yl)ethyl]-3-(3-oxopiperazin-1-ylsulfonyl)benzamide
• Synonyms: N-[2-(5-methyl-2-furyl)ethyl]-3-[(3-oxopiperazin-1-yl)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.948259
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13162243
• LogD (pH = 7.4): -0.13162337
• Log P: -0.13162228
• Molar Refractivity: 99.8375 cm^3
• Polarizability: 38.293095 Å^3
• Polar Surface Area: 108.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.22
• LOG S: -3.55
• Polar Surface Area: 108.72 Å^2
• Rotatable Bonds: 5