N-[(2,6-dimethoxyphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 846768
• Molecular Formular: C18H21NO3
• Molecular Mass: 299.36424
• Monoisotopic Mass: 299.15214354
• SMILES: c1(CNC2Cc3c(OC2)cccc3)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1CNC1COc2c(C1)cccc2)OC
• InChI: InChI=1S/C18H21NO3/c1-20-17-8-5-9-18(21-2)15(17)11-19-14-10-13-6-3-4-7-16(13)22-12-14/h3-9,14,19H,10-12H2,1-2H3
• InChIKey: NEKDFVUTEYKZLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,6-dimethoxyphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: N-[(2,6-dimethoxyphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: 3,4-dihydro-2H-chromen-3-yl(2,6-dimethoxybenzyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38896033
• LogD (pH = 7.4): 2.1198773
• Log P: 2.9599574
• Molar Refractivity: 85.7644 cm^3
• Polarizability: 33.71891 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.48
• LOG S: -2.96
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 3