N-[(3,4,5-trimethoxyphenyl)methyl]morpholine-2-carboxamide

• ChemBase ID: 628065
• Molecular Formular: C15H22N2O5
• Molecular Mass: 310.34558
• Monoisotopic Mass: 310.15287181
• SMILES: c1(c(cc(cc1OC)CNC(=O)C1OCCNC1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)C2OCCNC2)cc(c1OC)OC
• InChI: InChI=1S/C15H22N2O5/c1-19-11-6-10(7-12(20-2)14(11)21-3)8-17-15(18)13-9-16-4-5-22-13/h6-7,13,16H,4-5,8-9H2,1-3H3,(H,17,18)
• InChIKey: KICMRSHMIASSTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4,5-trimethoxyphenyl)methyl]morpholine-2-carboxamide
• IUPAC Traditional name: N-[(3,4,5-trimethoxyphenyl)methyl]morpholine-2-carboxamide
• Synonyms: N-(3,4,5-trimethoxybenzyl)morpholine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.690138
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2469065
• LogD (pH = 7.4): -0.55043316
• Log P: -0.053246554
• Molar Refractivity: 80.3189 cm^3
• Polarizability: 31.679106 Å^3
• Polar Surface Area: 78.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.85
• LOG S: -2.05
• Polar Surface Area: 78.05 Å^2
• Rotatable Bonds: 6