methyl(thiophen-2-ylmethyl)[(2,3,4-trimethoxyphenyl)methyl]amine

• ChemBase ID: 485886
• Molecular Formular: C16H21NO3S
• Molecular Mass: 307.40784
• Monoisotopic Mass: 307.12421454
• SMILES: c1(c(c(CN(Cc2sccc2)C)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN(Cc1cccs1)C
• InChI: InChI=1S/C16H21NO3S/c1-17(11-13-6-5-9-21-13)10-12-7-8-14(18-2)16(20-4)15(12)19-3/h5-9H,10-11H2,1-4H3
• InChIKey: NQTMIAOWRHZLRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(thiophen-2-ylmethyl)[(2,3,4-trimethoxyphenyl)methyl]amine
• IUPAC Traditional name: methyl(thiophen-2-ylmethyl)[(2,3,4-trimethoxyphenyl)methyl]amine
• Synonyms: N-methyl-1-(2-thienyl)-N-(2,3,4-trimethoxybenzyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9857036
• LogD (pH = 7.4): 2.6624115
• Log P: 3.0789833
• Molar Refractivity: 85.4928 cm^3
• Polarizability: 33.176678 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.69
• LOG S: -1.75
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 4