4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4H-chromene-2-carboxamide

• ChemBase ID: 727320
• Molecular Formular: C21H19NO4
• Molecular Mass: 349.37986
• Monoisotopic Mass: 349.13140809
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H19NO4/c23-17-12-20(26-19-8-4-2-6-16(17)19)21(24)22-13-14-9-10-25-18-7-3-1-5-15(18)11-14/h1-8,12,14H,9-11,13H2,(H,22,24)
• InChIKey: ZNPKFYORFWLAQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4H-chromene-2-carboxamide
• IUPAC Traditional name: 4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)chromene-2-carboxamide
• Synonyms: 4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4H-chromene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.974296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.905312
• LogD (pH = 7.4): 2.905312
• Log P: 2.905312
• Molar Refractivity: 98.4841 cm^3
• Polarizability: 37.407883 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -4.11
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 3