2-(azepan-1-yl)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]acetamide

• ChemBase ID: 752749
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: n1c(oc2c1cc(cc2)OC)CNC(=O)CN1CCCCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(o2)CNC(=O)CN1CCCCCC1
• InChI: InChI=1S/C17H23N3O3/c1-22-13-6-7-15-14(10-13)19-17(23-15)11-18-16(21)12-20-8-4-2-3-5-9-20/h6-7,10H,2-5,8-9,11-12H2,1H3,(H,18,21)
• InChIKey: NEFPLLJLGPWWSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-(azepan-1-yl)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]acetamide
• Synonyms: 2-azepan-1-yl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 2.66
• LOG S: -3.79
• Polar Surface Area: 67.6 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.707234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.78891116
• LogD (pH = 7.4): 0.90847284
• Log P: 1.366409
• Molar Refractivity: 86.6025 cm^3
• Polarizability: 34.917675 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5