N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 681966
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: n1nc(sc1CNC(=O)C1Cc2c(OCC1)cccc2)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C16H19N3O2S/c1-2-14-18-19-15(22-14)10-17-16(20)12-7-8-21-13-6-4-3-5-11(13)9-12/h3-6,12H,2,7-10H2,1H3,(H,17,20)
• InChIKey: FXNRSQOBODZTLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.964354
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7803627
• LogD (pH = 7.4): 1.7803636
• Log P: 1.7803646
• Molar Refractivity: 86.33 cm^3
• Polarizability: 32.669537 Å^3
• Polar Surface Area: 64.11 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: 1.81
• LOG S: -3.06
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4