7-methoxy-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1-benzofuran-2-carboxylic acid

• ChemBase ID: 780141
• Molecular Formular: C19H17NO4
• Molecular Mass: 323.34258
• Monoisotopic Mass: 323.11575803
• SMILES: o1c(cc2c1c(cc(c1c3c(CNCC3)ccc1)c2)OC)C(=O)O
• Canonical SMILES: COc1cc(cc2c1oc(c2)C(=O)O)c1cccc2c1CCNC2
• InChI: InChI=1S/C19H17NO4/c1-23-16-8-12(7-13-9-17(19(21)22)24-18(13)16)14-4-2-3-11-10-20-6-5-15(11)14/h2-4,7-9,20H,5-6,10H2,1H3,(H,21,22)
• InChIKey: LGGQJPIWFZXZTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 7-methoxy-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1-benzofuran-2-carboxylic acid
• Synonyms: 7-methoxy-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1-benzofuran-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1322107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.32473117
• LogD (pH = 7.4): 0.32266098
• Log P: 0.32568547
• Molar Refractivity: 90.1898 cm^3
• Polarizability: 36.76301 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.02
• LOG S: -4.14
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 3