N-[(1-hydroxycyclohexyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 652109
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: C(=O)(NCC1(O)CCCCC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCC1(O)CCCCC1
• InChI: InChI=1S/C18H25NO3/c20-17(19-13-18(21)9-4-1-5-10-18)15-8-11-22-16-7-3-2-6-14(16)12-15/h2-3,6-7,15,21H,1,4-5,8-13H2,(H,19,20)
• InChIKey: XBGGTBAZUJSALH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-hydroxycyclohexyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-[(1-hydroxycyclohexyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-[(1-hydroxycyclohexyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.376468
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4170153
• LogD (pH = 7.4): 2.4170156
• Log P: 2.4170156
• Molar Refractivity: 85.1877 cm^3
• Polarizability: 33.471592 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.39
• LOG S: -3.45
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3