N-[3-(cyclohexyloxy)propyl]-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 725080
• Molecular Formular: C20H29NO4
• Molecular Mass: 347.44856
• Monoisotopic Mass: 347.20965841
• SMILES: C1(C(=O)NCCCOC2CCCCC2)Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)NCCCOC1CCCCC1
• InChI: InChI=1S/C20H29NO4/c1-23-18-8-9-19-15(13-18)12-16(14-25-19)20(22)21-10-5-11-24-17-6-3-2-4-7-17/h8-9,13,16-17H,2-7,10-12,14H2,1H3,(H,21,22)
• InChIKey: LVIOYBVEOBMXEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(cyclohexyloxy)propyl]-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[3-(cyclohexyloxy)propyl]-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[3-(cyclohexyloxy)propyl]-6-methoxy-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.526072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7500007
• LogD (pH = 7.4): 2.7500007
• Log P: 2.7500007
• Molar Refractivity: 96.6229 cm^3
• Polarizability: 37.907055 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.29
• LOG S: -4.54
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 7