N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 701499
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: C(=O)(NCc1cc2c(OCCCO2)cc1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C21H23NO4/c23-21(17-8-11-26-18-5-2-1-4-16(18)13-17)22-14-15-6-7-19-20(12-15)25-10-3-9-24-19/h1-2,4-7,12,17H,3,8-11,13-14H2,(H,22,23)
• InChIKey: KEKICKUXCRSNSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.120215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6816437
• LogD (pH = 7.4): 2.6816437
• Log P: 2.6816437
• Molar Refractivity: 98.427 cm^3
• Polarizability: 38.27272 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: 3.17
• LOG S: -4.48
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 3