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

• ChemBase ID: 587512
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: n1nccn1CCCNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCCn1nncc1
• InChI: InChI=1S/C16H20N4O2/c21-16(17-7-3-9-20-10-8-18-19-20)14-6-11-22-15-5-2-1-4-13(15)12-14/h1-2,4-5,8,10,14H,3,6-7,9,11-12H2,(H,17,21)
• InChIKey: YZOLJPCSOWBWIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.283947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2927355
• LogD (pH = 7.4): 1.2927431
• Log P: 1.2927432
• Molar Refractivity: 94.2064 cm^3
• Polarizability: 31.75162 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -2.45
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5