[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl][(3-methoxyphenyl)methyl](prop-2-en-1-yl)amine

• ChemBase ID: 317411
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: c12c(OCO2)cc(cc1OC)CN(Cc1cc(OC)ccc1)CC=C
• Canonical SMILES: C=CCN(Cc1cc(OC)c2c(c1)OCO2)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H23NO4/c1-4-8-21(12-15-6-5-7-17(9-15)22-2)13-16-10-18(23-3)20-19(11-16)24-14-25-20/h4-7,9-11H,1,8,12-14H2,2-3H3
• InChIKey: AVVYWFWTHCDGCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl][(3-methoxyphenyl)methyl](prop-2-en-1-yl)amine
• IUPAC Traditional name: [(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl][(3-methoxyphenyl)methyl]prop-2-en-1-ylamine
• Synonyms: N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-(3-methoxybenzyl)prop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• Log P: 3.6782565
• Molar Refractivity: 97.0693 cm^3
• Polarizability: 37.90784 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6013108
• LogD (pH = 7.4): 3.2721596

供应商提供(Chembridge)

• Log P: 3.99
• LOG S: -4.09
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 0