7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase ID: 491744
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: c1(C(=O)NCC2Cc3c(OCC2)cccc3)cc2c(cc1C)OCCO2
• Canonical SMILES: O=C(c1cc2OCCOc2cc1C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H23NO4/c1-14-10-19-20(26-9-8-25-19)12-17(14)21(23)22-13-15-6-7-24-18-5-3-2-4-16(18)11-15/h2-5,10,12,15H,6-9,11,13H2,1H3,(H,22,23)
• InChIKey: QWKTVXXEBHMGHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC Traditional name: 7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• Synonyms: 7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.005208
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2655873
• LogD (pH = 7.4): 3.2655878
• Log P: 3.2655878
• Molar Refractivity: 99.2035 cm^3
• Polarizability: 37.98354 Å^3
• Polar Surface Area: 56.79 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: 3.72
• LOG S: -4.95
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 3