N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 352741
• Molecular Formular: C21H23NO5
• Molecular Mass: 369.41102
• Monoisotopic Mass: 369.15762284
• SMILES: C1(C(=O)NCc2cc3c(OCCCO3)cc2)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C21H23NO5/c1-24-18-5-2-4-15-11-16(13-27-20(15)18)21(23)22-12-14-6-7-17-19(10-14)26-9-3-8-25-17/h2,4-7,10,16H,3,8-9,11-13H2,1H3,(H,22,23)
• InChIKey: JXVDXXLKEYSDKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-8-methoxy-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.90976
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2353113
• LogD (pH = 7.4): 2.2353113
• Log P: 2.2353113
• Molar Refractivity: 100.1352 cm^3
• Polarizability: 38.962845 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.6
• LOG S: -4.11
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 4