2-(methylsulfanyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 340350
• Molecular Formular: C16H18N2O2S2
• Molecular Mass: 334.45632
• Monoisotopic Mass: 334.08096983
• SMILES: c1(nc(sc1)SC)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: CSc1scc(n1)C(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C16H18N2O2S2/c1-21-16-18-13(10-22-16)15(19)17-9-11-6-7-20-14-5-3-2-4-12(14)8-11/h2-5,10-11H,6-9H2,1H3,(H,17,19)
• InChIKey: HNIYREXHHUZNFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-(methylsulfanyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-thiazole-4-carboxamide
• Synonyms: 2-(methylthio)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.244772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.596144
• LogD (pH = 7.4): 3.596144
• Log P: 3.5961442
• Molar Refractivity: 90.2735 cm^3
• Polarizability: 34.63326 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.2
• LOG S: -4.37
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4