3-(azepan-1-ylmethyl)-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)benzamide

• ChemBase ID: 628903
• Molecular Formular: C18H24N2O3S
• Molecular Mass: 348.45976
• Monoisotopic Mass: 348.15076364
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc(CN3CCCCCC3)ccc2)C=C1
• Canonical SMILES: O=C(c1cccc(c1)CN1CCCCCC1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C18H24N2O3S/c21-18(19-17-8-11-24(22,23)14-17)16-7-5-6-15(12-16)13-20-9-3-1-2-4-10-20/h5-8,11-12,17H,1-4,9-10,13-14H2,(H,19,21)
• InChIKey: XVKGMBBJRZUPJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepan-1-ylmethyl)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)benzamide
• IUPAC Traditional name: 3-(azepan-1-ylmethyl)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)benzamide
• Synonyms: 3-(1-azepanylmethyl)-N-(1,1-dioxido-2,3-dihydro-3-thienyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.852289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48113596
• LogD (pH = 7.4): 1.0962318
• Log P: 1.3801421
• Molar Refractivity: 95.7799 cm^3
• Polarizability: 37.41878 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -2.37
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4