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

• ChemBase ID: 479486
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)c1c2OC(Cc2ccc1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C18H16N2O2/c19-10-13-8-12-5-3-6-14(17(12)22-13)15-9-11-4-1-2-7-16(11)20-18(15)21/h1-7,9,13H,8,10,19H2,(H,20,21)
• InChIKey: JRWMKXILJCLRPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3124695
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.55525994
• LogD (pH = 7.4): 0.53007144
• Log P: 2.4102306
• Molar Refractivity: 87.1241 cm^3
• Polarizability: 32.73539 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: 2.41
• LOG S: -3.39
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 2