3-(1H-1,2,3-benzotriazol-1-yl)-N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethylpropanamide

• ChemBase ID: 657733
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: S1(=O)(=O)CC(N(C(=O)CCn2nnc3c2cccc3)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)CCn1nnc2c1cccc2
• InChI: InChI=1S/C15H20N4O3S/c1-2-18(12-8-10-23(21,22)11-12)15(20)7-9-19-14-6-4-3-5-13(14)16-17-19/h3-6,12H,2,7-11H2,1H3
• InChIKey: QKXBKBSAAFNXIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-1-yl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethylpropanamide
• IUPAC Traditional name: 3-(1,2,3-benzotriazol-1-yl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethylpropanamide
• Synonyms: 3-(1H-1,2,3-benzotriazol-1-yl)-N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.08274885
• LogD (pH = 7.4): -0.08274468
• Log P: -0.08274463
• Molar Refractivity: 96.9733 cm^3
• Polarizability: 35.015514 Å^3
• Polar Surface Area: 85.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.01
• LOG S: -2.97
• Polar Surface Area: 85.16 Å^2
• Rotatable Bonds: 5