[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl][(2,3,5-trimethyl-1H-indol-7-yl)methyl]amine

• ChemBase ID: 577505
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNCc1cc2c(c(c1)OC)OCO2)C
• Canonical SMILES: COc1cc(CNCc2cc(C)cc3c2[nH]c(c3C)C)cc2c1OCO2
• InChI: InChI=1S/C21H24N2O3/c1-12-5-16(20-17(6-12)13(2)14(3)23-20)10-22-9-15-7-18(24-4)21-19(8-15)25-11-26-21/h5-8,22-23H,9-11H2,1-4H3
• InChIKey: DEAYHKFOVXTGCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl][(2,3,5-trimethyl-1H-indol-7-yl)methyl]amine
• IUPAC Traditional name: [(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl][(2,3,5-trimethyl-1H-indol-7-yl)methyl]amine
• Synonyms: 1-(7-methoxy-1,3-benzodioxol-5-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.503345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.063183
• LogD (pH = 7.4): 2.6062152
• Log P: 4.046796
• Molar Refractivity: 102.4673 cm^3
• Polarizability: 40.615097 Å^3
• Polar Surface Area: 55.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.66
• LOG S: -4.29
• Polar Surface Area: 55.51 Å^2
• Rotatable Bonds: 4