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

• ChemBase ID: 690016
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: n1c(scc1CCNC(=O)C1Cc2c(OCC1)cccc2)N
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCc1csc(n1)N
• InChI: InChI=1S/C16H19N3O2S/c17-16-19-13(10-22-16)5-7-18-15(20)12-6-8-21-14-4-2-1-3-11(14)9-12/h1-4,10,12H,5-9H2,(H2,17,19)(H,18,20)
• InChIKey: GTFBJEMNOZYZRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.211568
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.882105
• LogD (pH = 7.4): 1.940354
• Log P: 1.9411529
• Molar Refractivity: 86.1635 cm^3
• Polarizability: 32.89416 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.66
• LOG S: -2.93
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4