3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-N-(5-methyl-1,3-thiazol-2-yl)benzamide

• ChemBase ID: 541003
• Molecular Formular: C19H21N3O2S
• Molecular Mass: 355.45394
• Monoisotopic Mass: 355.13544793
• SMILES: c1(NC(=O)c2cc(CN(C(c3occc3)C)C)ccc2)ncc(s1)C
• Canonical SMILES: Cc1cnc(s1)NC(=O)c1cccc(c1)CN(C(c1ccco1)C)C
• InChI: InChI=1S/C19H21N3O2S/c1-13-11-20-19(25-13)21-18(23)16-7-4-6-15(10-16)12-22(3)14(2)17-8-5-9-24-17/h4-11,14H,12H2,1-3H3,(H,20,21,23)
• InChIKey: DRHJRSUCRZKEPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• IUPAC Traditional name: 3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• Synonyms: 3-{[[1-(2-furyl)ethyl](methyl)amino]methyl}-N-(5-methyl-1,3-thiazol-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.333501
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0616293
• LogD (pH = 7.4): 3.752548
• Log P: 4.196726
• Molar Refractivity: 101.2945 cm^3
• Polarizability: 37.83059 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.47
• LOG S: -4.76
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6