3-{[(3,4-dimethoxyphenyl)methyl]amino}-N-(thiophen-2-ylmethyl)propanamide

• ChemBase ID: 840615
• Molecular Formular: C17H22N2O3S
• Molecular Mass: 334.43318
• Monoisotopic Mass: 334.13511357
• SMILES: C(=O)(NCc1sccc1)CCNCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNCCC(=O)NCc2cccs2)ccc1OC
• InChI: InChI=1S/C17H22N2O3S/c1-21-15-6-5-13(10-16(15)22-2)11-18-8-7-17(20)19-12-14-4-3-9-23-14/h3-6,9-10,18H,7-8,11-12H2,1-2H3,(H,19,20)
• InChIKey: PIZRGCJAMLKWLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3,4-dimethoxyphenyl)methyl]amino}-N-(thiophen-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-{[(3,4-dimethoxyphenyl)methyl]amino}-N-(thiophen-2-ylmethyl)propanamide
• Synonyms: 3-[(3,4-dimethoxybenzyl)amino]-N-(2-thienylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.947658
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0075512
• LogD (pH = 7.4): 0.52484494
• Log P: 1.9853361
• Molar Refractivity: 91.2378 cm^3
• Polarizability: 35.556072 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.09
• LOG S: -3.43
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 9