N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 449248
• Molecular Formular: C18H17N3O2S
• Molecular Mass: 339.41148
• Monoisotopic Mass: 339.1041478
• SMILES: c12c(nsn1)ccc(c2)CNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H17N3O2S/c22-18(14-7-8-23-17-4-2-1-3-13(17)10-14)19-11-12-5-6-15-16(9-12)21-24-20-15/h1-6,9,14H,7-8,10-11H2,(H,19,22)
• InChIKey: GGANXGVCIQCAPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.747025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2521803
• LogD (pH = 7.4): 3.2521806
• Log P: 3.2521806
• Molar Refractivity: 93.0866 cm^3
• Polarizability: 36.58444 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -4.13
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3