2-methoxy-N,N-dimethyl-5-({[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]carbamoyl}amino)benzamide

• ChemBase ID: 600372
• Molecular Formular: C15H20N6O3S
• Molecular Mass: 364.4227
• Monoisotopic Mass: 364.13175953
• SMILES: c1(C(=O)N(C)C)c(ccc(c1)NC(=O)NCCSc1[nH]nnc1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(C)C)NC(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C15H20N6O3S/c1-21(2)14(22)11-8-10(4-5-12(11)24-3)18-15(23)16-6-7-25-13-9-17-20-19-13/h4-5,8-9H,6-7H2,1-3H3,(H2,16,18,23)(H,17,19,20)
• InChIKey: BQWSKVPYHJJDCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N,N-dimethyl-5-({[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]carbamoyl}amino)benzamide
• IUPAC Traditional name: 2-methoxy-N,N-dimethyl-5-({[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]carbamoyl}amino)benzamide
• Synonyms: 2-methoxy-N,N-dimethyl-5-[({[2-(1H-1,2,3-triazol-5-ylthio)ethyl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5638747
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.42061576
• LogD (pH = 7.4): 0.20470297
• Log P: 0.42425963
• Molar Refractivity: 98.1782 cm^3
• Polarizability: 35.894352 Å^3
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.18
• LOG S: -3.32
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 7