7-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 426722
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: c12c(c3cc4c(=O)[nH]ccc4cc3)cccc2CC(O1)CN
• Canonical SMILES: NCC1Oc2c(C1)cccc2c1ccc2c(c1)c(=O)[nH]cc2
• InChI: InChI=1S/C18H16N2O2/c19-10-14-8-13-2-1-3-15(17(13)22-14)12-5-4-11-6-7-20-18(21)16(11)9-12/h1-7,9,14H,8,10,19H2,(H,20,21)
• InChIKey: MRJFGEKSVCJFOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 7-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-2H-isoquinolin-1-one
• Synonyms: 7-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]isoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.756937
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8490324
• LogD (pH = 7.4): 0.23631188
• Log P: 2.1164556
• Molar Refractivity: 85.9648 cm^3
• Polarizability: 33.837395 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.5
• LOG S: -2.61
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 2