N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(4-methylphenyl)methyl]oxane-2-carboxamide

• ChemBase ID: 696173
• Molecular Formular: C22H25NO4
• Molecular Mass: 367.4382
• Monoisotopic Mass: 367.17835829
• SMILES: N(C(=O)C1OCCCC1)(Cc1cc2c(OCO2)cc1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)C1CCCCO1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H25NO4/c1-16-5-7-17(8-6-16)13-23(22(24)20-4-2-3-11-25-20)14-18-9-10-19-21(12-18)27-15-26-19/h5-10,12,20H,2-4,11,13-15H2,1H3
• InChIKey: XPXOQCZXGXLKPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(4-methylphenyl)methyl]oxane-2-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(4-methylphenyl)methyl]oxane-2-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylbenzyl)tetrahydro-2H-pyran-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 3.43
• LOG S: -4.81

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 19.94016
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8908658
• LogD (pH = 7.4): 3.8908658
• Log P: 3.8908658
• Molar Refractivity: 102.6333 cm^3
• Polarizability: 40.04813 Å^3
• Polar Surface Area: 48.0 Å^2