3-(3-hydroxy-3-methylbutyl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]benzamide

• ChemBase ID: 545183
• Molecular Formular: C22H27NO5
• Molecular Mass: 385.45348
• Monoisotopic Mass: 385.18892297
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H27NO5/c1-22(2,25)8-7-15-5-4-6-16(11-15)21(24)23-14-17-12-19-20(13-18(17)26-3)28-10-9-27-19/h4-6,11-13,25H,7-10,14H2,1-3H3,(H,23,24)
• InChIKey: JIEPJTIEGXURFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 2.82
• LOG S: -4.42
• Polar Surface Area: 77.02 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.82785
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7905283
• LogD (pH = 7.4): 2.7905283
• Log P: 2.7905283
• Molar Refractivity: 107.2952 cm^3
• Polarizability: 41.176033 Å^3
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 7