N-(cyclohex-1-en-1-ylmethyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 523490
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: C1(C(=O)NCC2=CCCCC2)Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCC1=CCCCC1
• InChI: InChI=1S/C18H23NO3/c1-21-16-8-7-14-9-15(12-22-17(14)10-16)18(20)19-11-13-5-3-2-4-6-13/h5,7-8,10,15H,2-4,6,9,11-12H2,1H3,(H,19,20)
• InChIKey: NCTKWNJINUQPLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohex-1-en-1-ylmethyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-(cyclohex-1-en-1-ylmethyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-(cyclohex-1-en-1-ylmethyl)-7-methoxychromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.338948
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7244034
• LogD (pH = 7.4): 2.7244034
• Log P: 2.7244034
• Molar Refractivity: 86.2178 cm^3
• Polarizability: 33.28533 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.2
• LOG S: -4.13
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4