(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[2-(2-methoxy-4-methylphenoxy)ethyl]amine

• ChemBase ID: 321303
• Molecular Formular: C19H23NO4
• Molecular Mass: 329.39022
• Monoisotopic Mass: 329.16270822
• SMILES: O1c2c(OCC1CNCCOc1c(cc(cc1)C)OC)cccc2
• Canonical SMILES: COc1cc(C)ccc1OCCNCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H23NO4/c1-14-7-8-17(19(11-14)21-2)22-10-9-20-12-15-13-23-16-5-3-4-6-18(16)24-15/h3-8,11,15,20H,9-10,12-13H2,1-2H3
• InChIKey: JXJLMHAOIVSORA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[2-(2-methoxy-4-methylphenoxy)ethyl]amine
• IUPAC Traditional name: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[2-(2-methoxy-4-methylphenoxy)ethyl]amine
• Synonyms: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[2-(2-methoxy-4-methylphenoxy)ethyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.21341823
• LogD (pH = 7.4): 1.77304
• Log P: 3.1815417
• Molar Refractivity: 91.4666 cm^3
• Polarizability: 36.240807 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.8
• LOG S: -3.84
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 7