N'-(3-ethylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]butanediamide

• ChemBase ID: 556412
• Molecular Formular: C22H28N2O5
• Molecular Mass: 400.46812
• Monoisotopic Mass: 400.19982201
• SMILES: c1(c(cc(cc1OC)CNC(=O)CCC(=O)Nc1cc(ccc1)CC)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CCC(=O)Nc2cccc(c2)CC)cc(c1OC)OC
• InChI: InChI=1S/C22H28N2O5/c1-5-15-7-6-8-17(11-15)24-21(26)10-9-20(25)23-14-16-12-18(27-2)22(29-4)19(13-16)28-3/h6-8,11-13H,5,9-10,14H2,1-4H3,(H,23,25)(H,24,26)
• InChIKey: VJNSULBJUPLBJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-ethylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]butanediamide
• IUPAC Traditional name: N'-(3-ethylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]succinamide
• Synonyms: N-(3-ethylphenyl)-N'-(3,4,5-trimethoxybenzyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.135531
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6620018
• LogD (pH = 7.4): 2.6620016
• Log P: 2.6620018
• Molar Refractivity: 112.1776 cm^3
• Polarizability: 42.7056 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.72
• LOG S: -4.45
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 10