N-(2H-1,3-benzodioxol-5-yl)-3-{[ethyl(oxan-4-yl)amino]methyl}benzamide

• ChemBase ID: 843243
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: C(=O)(Nc1cc2c(OCO2)cc1)c1cc(CN(C2CCOCC2)CC)ccc1
• Canonical SMILES: CCN(C1CCOCC1)Cc1cccc(c1)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H26N2O4/c1-2-24(19-8-10-26-11-9-19)14-16-4-3-5-17(12-16)22(25)23-18-6-7-20-21(13-18)28-15-27-20/h3-7,12-13,19H,2,8-11,14-15H2,1H3,(H,23,25)
• InChIKey: VLJMEMIVTWQFDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-3-{[ethyl(oxan-4-yl)amino]methyl}benzamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-3-{[ethyl(oxan-4-yl)amino]methyl}benzamide
• Synonyms: N-1,3-benzodioxol-5-yl-3-{[ethyl(tetrahydro-2H-pyran-4-yl)amino]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.613204
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.34364265
• LogD (pH = 7.4): 1.1422181
• Log P: 2.9477549
• Molar Refractivity: 109.1252 cm^3
• Polarizability: 41.61736 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.3
• LOG S: -3.95
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6