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

• ChemBase ID: 550923
• Molecular Formular: C18H15ClN2O
• Molecular Mass: 310.7775
• Monoisotopic Mass: 310.08729079
• SMILES: c12c(cc(c3nc4c(cc3)cccc4)cc2Cl)CC(O1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(Cl)cc(c2)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C18H15ClN2O/c19-15-9-12(7-13-8-14(10-20)22-18(13)15)17-6-5-11-3-1-2-4-16(11)21-17/h1-7,9,14H,8,10,20H2
• InChIKey: YUVZPUJVDDYQQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.946138
• LogD (pH = 7.4): 2.0328624
• Log P: 3.9130213
• Molar Refractivity: 86.9411 cm^3
• Polarizability: 36.76295 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -3.17
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2