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

• ChemBase ID: 498616
• Molecular Formular: C16H19ClN4O2S
• Molecular Mass: 366.86566
• Monoisotopic Mass: 366.09172455
• SMILES: c1(c(cc(NC(=O)NCCc2ncsc2)cc1)Cl)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)c1ccc(cc1Cl)NC(=O)NCCc1cscn1
• InChI: InChI=1S/C16H19ClN4O2S/c1-2-6-18-15(22)13-4-3-11(8-14(13)17)21-16(23)19-7-5-12-9-24-10-20-12/h3-4,8-10H,2,5-7H2,1H3,(H,18,22)(H2,19,21,23)
• InChIKey: AJZQOQSFOQMXPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7004385
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3602395
• LogD (pH = 7.4): 2.360523
• Log P: 2.3605287
• Molar Refractivity: 96.5451 cm^3
• Polarizability: 35.882713 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.3
• LOG S: -3.84
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 7