N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-(prop-2-en-1-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 562549
• Molecular Formular: C15H17N3O3S
• Molecular Mass: 319.37878
• Monoisotopic Mass: 319.09906242
• SMILES: S1(=O)(=O)CC(N(C(=O)c2cc3nc[nH]c3cc2)CC=C)CC1
• Canonical SMILES: C=CCN(C(=O)c1ccc2c(c1)nc[nH]2)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H17N3O3S/c1-2-6-18(12-5-7-22(20,21)9-12)15(19)11-3-4-13-14(8-11)17-10-16-13/h2-4,8,10,12H,1,5-7,9H2,(H,16,17)
• InChIKey: RGNVTMIWDJKBMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(prop-2-en-1-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(prop-2-en-1-yl)-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-allyl-N-(1,1-dioxidotetrahydro-3-thienyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.744474
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.024950214
• LogD (pH = 7.4): 0.06745534
• Log P: 0.068829864
• Molar Refractivity: 83.554 cm^3
• Polarizability: 33.579334 Å^3
• Polar Surface Area: 83.13 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: 0.19
• LOG S: -2.51
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 4