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

• ChemBase ID: 736473
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: s1c(nnc1CCNC(=O)C1Cc2c(OCC1)cccc2)N
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCc1nnc(s1)N
• InChI: InChI=1S/C15H18N4O2S/c16-15-19-18-13(22-15)5-7-17-14(20)11-6-8-21-12-4-2-1-3-10(12)9-11/h1-4,11H,5-9H2,(H2,16,19)(H,17,20)
• InChIKey: SGFXRZNBPLUBOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.101819
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.049097
• LogD (pH = 7.4): 1.0491006
• Log P: 1.0491008
• Molar Refractivity: 86.1355 cm^3
• Polarizability: 32.06285 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.25
• LOG S: -2.59
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 4