N-[(1-methyl-1H-indol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 861313
• Molecular Formular: C19H20N2O
• Molecular Mass: 292.3749
• Monoisotopic Mass: 292.15756327
• SMILES: c1(cn(c2c1cccc2)C)CNC1Cc2c(OC1)cccc2
• Canonical SMILES: Cn1cc(c2c1cccc2)CNC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H20N2O/c1-21-12-15(17-7-3-4-8-18(17)21)11-20-16-10-14-6-2-5-9-19(14)22-13-16/h2-9,12,16,20H,10-11,13H2,1H3
• InChIKey: ADYAOBQTSIKAQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-indol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: N-[(1-methylindol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: 3,4-dihydro-2H-chromen-3-yl[(1-methyl-1H-indol-3-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.43400508
• LogD (pH = 7.4): 1.5745871
• Log P: 3.5977378
• Molar Refractivity: 88.8212 cm^3
• Polarizability: 35.73121 Å^3
• Polar Surface Area: 26.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.93
• LOG S: -4.17
• Polar Surface Area: 26.19 Å^2
• Rotatable Bonds: 3