(1H-indol-4-ylmethyl)({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine

• ChemBase ID: 313829
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: c1(OCC(=C)C)c(CNCc2c3c([nH]cc3)ccc2)cccc1OC
• Canonical SMILES: COc1cccc(c1OCC(=C)C)CNCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C21H24N2O2/c1-15(2)14-25-21-17(7-5-9-20(21)24-3)13-22-12-16-6-4-8-19-18(16)10-11-23-19/h4-11,22-23H,1,12-14H2,2-3H3
• InChIKey: QTUWJTLEHHYNSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-indol-4-ylmethyl)({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• IUPAC Traditional name: (1H-indol-4-ylmethyl)({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• Synonyms: (1H-indol-4-ylmethyl){3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]benzyl}amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.341257
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1314443
• LogD (pH = 7.4): 2.7618706
• Log P: 4.014098
• Molar Refractivity: 101.3762 cm^3
• Polarizability: 40.72343 Å^3
• Polar Surface Area: 46.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.49
• LOG S: -3.62
• Polar Surface Area: 46.28 Å^2
• Rotatable Bonds: 8