[5-chloro-7-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase ID: 771772
• Molecular Formular: C18H19ClN2O
• Molecular Mass: 314.80926
• Monoisotopic Mass: 314.11859092
• SMILES: c12c(c3cc4c(cc3)CCNC4)cc(cc1CC(O2)CN)Cl
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2c1ccc2c(c1)CNCC2)Cl
• InChI: InChI=1S/C18H19ClN2O/c19-15-6-13-7-16(9-20)22-18(13)17(8-15)12-2-1-11-3-4-21-10-14(11)5-12/h1-2,5-6,8,16,21H,3-4,7,9-10,20H2
• InChIKey: VRZFRSNQFRFFAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-chloro-7-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC Traditional name: [5-chloro-7-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• Synonyms: 1-[5-chloro-7-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1540167
• LogD (pH = 7.4): -0.8951923
• Log P: 2.9677536
• Molar Refractivity: 89.9494 cm^3
• Polarizability: 36.315758 Å^3
• Polar Surface Area: 47.28 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: 2.43
• LOG S: -2.56
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 2