N-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]oxane-2-carboxamide

• ChemBase ID: 788984
• Molecular Formular: C21H31NO4
• Molecular Mass: 361.47514
• Monoisotopic Mass: 361.22530848
• SMILES: C(=O)(N(Cc1cc(c(cc1)OC)OC)C1CCCCC1)C1OCCCC1
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)C1CCCCO1)C1CCCCC1
• InChI: InChI=1S/C21H31NO4/c1-24-18-12-11-16(14-20(18)25-2)15-22(17-8-4-3-5-9-17)21(23)19-10-6-7-13-26-19/h11-12,14,17,19H,3-10,13,15H2,1-2H3
• InChIKey: XYNYOCCOMYAEIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]oxane-2-carboxamide
• IUPAC Traditional name: N-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]oxane-2-carboxamide
• Synonyms: N-cyclohexyl-N-(3,4-dimethoxybenzyl)tetrahydro-2H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.952848
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.513666
• LogD (pH = 7.4): 3.513666
• Log P: 3.513666
• Molar Refractivity: 101.1532 cm^3
• Polarizability: 39.746895 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.12
• LOG S: -4.5
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6