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

• ChemBase ID: 443584
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: n1c([nH]nc1CCNC(=O)C1Cc2c(OCC1)cccc2)N
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCc1n[nH]c(n1)N
• InChI: InChI=1S/C15H19N5O2/c16-15-18-13(19-20-15)5-7-17-14(21)11-6-8-22-12-4-2-1-3-10(12)9-11/h1-4,11H,5-9H2,(H,17,21)(H3,16,18,19,20)
• InChIKey: RALYGSDGOGYJFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.450601
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2833645
• LogD (pH = 7.4): 1.2779791
• Log P: 1.3143227
• Molar Refractivity: 83.8495 cm^3
• Polarizability: 31.056402 Å^3
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.42
• LOG S: -1.76
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 4