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

• ChemBase ID: 835614
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: c1(NC(=O)c2cc(CN(C(c3occc3)C)C)ccc2)snnc1
• Canonical SMILES: CN(C(c1ccco1)C)Cc1cccc(c1)C(=O)Nc1cnns1
• InChI: InChI=1S/C17H18N4O2S/c1-12(15-7-4-8-23-15)21(2)11-13-5-3-6-14(9-13)17(22)19-16-10-18-20-24-16/h3-10,12H,11H2,1-2H3,(H,19,22)
• InChIKey: GIAPNDYENUFFHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.97846
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.82542634
• LogD (pH = 7.4): 2.5169966
• Log P: 2.962556
• Molar Refractivity: 95.0144 cm^3
• Polarizability: 35.241707 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.33
• LOG S: -3.69
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6