N'-[(3,4-dimethoxyphenyl)methyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)butanediamide

• ChemBase ID: 423525
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: N(C(=O)CCC(=O)N(C)C)(Cc1cc(c(cc1)OC)OC)Cc1ncccc1
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)CCC(=O)N(C)C)Cc1ccccn1
• InChI: InChI=1S/C21H27N3O4/c1-23(2)20(25)10-11-21(26)24(15-17-7-5-6-12-22-17)14-16-8-9-18(27-3)19(13-16)28-4/h5-9,12-13H,10-11,14-15H2,1-4H3
• InChIKey: INLOSYXFTYPUMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(3,4-dimethoxyphenyl)methyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)butanediamide
• IUPAC Traditional name: N'-[(3,4-dimethoxyphenyl)methyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)succinamide
• Synonyms: N-(3,4-dimethoxybenzyl)-N',N'-dimethyl-N-(2-pyridinylmethyl)succinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8620669
• LogD (pH = 7.4): 0.8795119
• Log P: 0.8797392
• Molar Refractivity: 106.2407 cm^3
• Polarizability: 41.213726 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.8
• LOG S: -2.03
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 7