4-chloro-N,N-diethyl-3-({[2-(1,3-thiazol-2-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase ID: 744345
• Molecular Formular: C17H21ClN4O2S
• Molecular Mass: 380.89224
• Monoisotopic Mass: 380.10737461
• SMILES: C(=O)(c1cc(NC(=O)NCCc2nccs2)c(cc1)Cl)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)NCCc1nccs1)Cl)CC
• InChI: InChI=1S/C17H21ClN4O2S/c1-3-22(4-2)16(23)12-5-6-13(18)14(11-12)21-17(24)20-8-7-15-19-9-10-25-15/h5-6,9-11H,3-4,7-8H2,1-2H3,(H2,20,21,24)
• InChIKey: GLVSAOWOZSVZDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N,N-diethyl-3-({[2-(1,3-thiazol-2-yl)ethyl]carbamoyl}amino)benzamide
• IUPAC Traditional name: 4-chloro-N,N-diethyl-3-({[2-(1,3-thiazol-2-yl)ethyl]carbamoyl}amino)benzamide
• Synonyms: 4-chloro-N,N-diethyl-3-[({[2-(1,3-thiazol-2-yl)ethyl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.032552
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4098003
• LogD (pH = 7.4): 2.4101703
• Log P: 2.4101849
• Molar Refractivity: 101.5156 cm^3
• Polarizability: 37.711605 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.61
• LOG S: -4.21
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7