N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-benzoxepine-4-carboxamide

• ChemBase ID: 335957
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: C1(=Cc2c(OC=C1)cccc2)C(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(C1=Cc2ccccc2OC=C1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C20H23NO4/c22-19(16-5-9-24-18-4-2-1-3-15(18)13-16)21-17-6-10-25-20(14-17)7-11-23-12-8-20/h1-5,9,13,17H,6-8,10-12,14H2,(H,21,22)
• InChIKey: ACAAQWZVDSVIQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-benzoxepine-4-carboxamide
• Synonyms: N-1,9-dioxaspiro[5.5]undec-4-yl-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.250976
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1752849
• LogD (pH = 7.4): 1.1752859
• Log P: 1.175286
• Molar Refractivity: 95.8012 cm^3
• Polarizability: 36.783264 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -3.9
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 2