N-{2-[5-(methoxymethyl)furan-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-3-(2-methoxyphenyl)propanamide

• ChemBase ID: 462899
• Molecular Formular: C26H28N2O5
• Molecular Mass: 448.51092
• Monoisotopic Mass: 448.19982201
• SMILES: N1(C(=O)c2oc(cc2)COC)Cc2c(CC1)ccc(NC(=O)CCc1c(OC)cccc1)c2
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)CCc1ccccc1OC
• InChI: InChI=1S/C26H28N2O5/c1-31-17-22-10-11-24(33-22)26(30)28-14-13-18-7-9-21(15-20(18)16-28)27-25(29)12-8-19-5-3-4-6-23(19)32-2/h3-7,9-11,15H,8,12-14,16-17H2,1-2H3,(H,27,29)
• InChIKey: SHWPUMHKUWWRTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[5-(methoxymethyl)furan-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-3-(2-methoxyphenyl)propanamide
• IUPAC Traditional name: N-{2-[5-(methoxymethyl)furan-2-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl}-3-(2-methoxyphenyl)propanamide
• Synonyms: N-{2-[5-(methoxymethyl)-2-furoyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}-3-(2-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.081905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.250572
• LogD (pH = 7.4): 3.250572
• Log P: 3.250572
• Molar Refractivity: 127.3366 cm^3
• Polarizability: 47.62941 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.07
• LOG S: -6.31
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 6