N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-2-{[(3-methylthiophen-2-yl)methyl]amino}benzamide

• ChemBase ID: 499394
• Molecular Formular: C21H29N3O2S
• Molecular Mass: 387.53886
• Monoisotopic Mass: 387.19804818
• SMILES: c1(C(=O)NCC2CN(CC2)CCOC)c(NCc2c(ccs2)C)cccc1
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)c1ccccc1NCc1sccc1C
• InChI: InChI=1S/C21H29N3O2S/c1-16-8-12-27-20(16)14-22-19-6-4-3-5-18(19)21(25)23-13-17-7-9-24(15-17)10-11-26-2/h3-6,8,12,17,22H,7,9-11,13-15H2,1-2H3,(H,23,25)
• InChIKey: KWBGBWDDZBXOKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-2-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• IUPAC Traditional name: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-2-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• Synonyms: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-2-{[(3-methyl-2-thienyl)methyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.349203
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.18984655
• LogD (pH = 7.4): 1.8110956
• Log P: 3.3585355
• Molar Refractivity: 113.3834 cm^3
• Polarizability: 42.366745 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.81
• LOG S: -4.42
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 9