3-acetamido-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide

• ChemBase ID: 713685
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: C(=O)(NCC1Cc2c(OCC1)cccc2)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H22N2O3/c1-14(23)22-18-7-4-6-17(12-18)20(24)21-13-15-9-10-25-19-8-3-2-5-16(19)11-15/h2-8,12,15H,9-11,13H2,1H3,(H,21,24)(H,22,23)
• InChIKey: XDBUAFVTXLXCIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide
• IUPAC Traditional name: 3-acetamido-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide
• Synonyms: 3-(acetylamino)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.910705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.476744
• LogD (pH = 7.4): 2.4767442
• Log P: 2.4767442
• Molar Refractivity: 98.0679 cm^3
• Polarizability: 36.786472 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.84
• LOG S: -4.09
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4