3-(1,1-dioxo-1λ6-thiolan-3-yl)-3-ethyl-1-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase ID: 404798
• Molecular Formular: C15H20N6O4S
• Molecular Mass: 380.4221
• Monoisotopic Mass: 380.12667415
• SMILES: S1(=O)(=O)CC(N(C(=O)Nc2cc(n3nnnc3)cc(c2)OC)CC)CC1
• Canonical SMILES: COc1cc(NC(=O)N(C2CCS(=O)(=O)C2)CC)cc(c1)n1cnnn1
• InChI: InChI=1S/C15H20N6O4S/c1-3-20(12-4-5-26(23,24)9-12)15(22)17-11-6-13(8-14(7-11)25-2)21-10-16-18-19-21/h6-8,10,12H,3-5,9H2,1-2H3,(H,17,22)
• InChIKey: URTRTOXRHWEZTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-ethyl-1-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC Traditional name: 3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-ethyl-1-[3-methoxy-5-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-N'-[3-methoxy-5-(1H-tetrazol-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.78489
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.65859264
• LogD (pH = 7.4): -0.65859425
• Log P: -0.6585926
• Molar Refractivity: 98.0888 cm^3
• Polarizability: 36.964867 Å^3
• Polar Surface Area: 119.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.31
• LOG S: -3.02
• Polar Surface Area: 119.31 Å^2
• Rotatable Bonds: 5