[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine

• ChemBase ID: 330630
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN(CCCc1n(ccn1)C)C
• Canonical SMILES: COc1cc2OCOc2cc1CN(CCCc1nccn1C)C
• InChI: InChI=1S/C17H23N3O3/c1-19(7-4-5-17-18-6-8-20(17)2)11-13-9-15-16(23-12-22-15)10-14(13)21-3/h6,8-10H,4-5,7,11-12H2,1-3H3
• InChIKey: GQZQEQWFVFOJRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine
• IUPAC Traditional name: [(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)[3-(1-methylimidazol-2-yl)propyl]amine
• Synonyms: N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-3-(1-methyl-1H-imidazol-2-yl)propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6807793
• LogD (pH = 7.4): 0.7121464
• Log P: 1.8087243
• Molar Refractivity: 88.0763 cm^3
• Polarizability: 34.136696 Å^3
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.93
• LOG S: -2.15
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 7