7-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 424671
• Molecular Formular: C18H16ClNO3
• Molecular Mass: 329.77754
• Monoisotopic Mass: 329.08187106
• SMILES: c12c(cc(c3cc4c(C(=O)CCO4)cc3)cc2Cl)CC(O1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(Cl)cc(c2)c1ccc2c(c1)OCCC2=O
• InChI: InChI=1S/C18H16ClNO3/c19-15-7-11(5-12-6-13(9-20)23-18(12)15)10-1-2-14-16(21)3-4-22-17(14)8-10/h1-2,5,7-8,13H,3-4,6,9,20H2
• InChIKey: FNCIDAWKRGIPNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 7-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 7-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.418681
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25765345
• LogD (pH = 7.4): 0.82769305
• Log P: 2.7078345
• Molar Refractivity: 88.3981 cm^3
• Polarizability: 35.597202 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -3.12
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 2