2-[2-(2-methyl-1-benzofuran-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid

• ChemBase ID: 472457
• Molecular Formular: C21H19NO4
• Molecular Mass: 349.37986
• Monoisotopic Mass: 349.13140809
• SMILES: N1(C(CC(=O)O)c2c(CC1)cccc2)C(=O)c1cc2cc(oc2cc1)C
• Canonical SMILES: OC(=O)CC1N(CCc2c1cccc2)C(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C21H19NO4/c1-13-10-16-11-15(6-7-19(16)26-13)21(25)22-9-8-14-4-2-3-5-17(14)18(22)12-20(23)24/h2-7,10-11,18H,8-9,12H2,1H3,(H,23,24)
• InChIKey: WUKGQPVZWZSNCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-methyl-1-benzofuran-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
• IUPAC Traditional name: [2-(2-methyl-1-benzofuran-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• Synonyms: {2-[(2-methyl-1-benzofuran-5-yl)carbonyl]-1,2,3,4-tetrahydro-1-isoquinolinyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.6224337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.238384
• LogD (pH = 7.4): 0.46155205
• Log P: 3.1690476
• Molar Refractivity: 97.297 cm^3
• Polarizability: 37.87634 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -4.12
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 3