2-chloro-5-({[2-(2-oxoimidazolidin-1-yl)ethyl]carbamoyl}amino)-N-propylbenzamide

• ChemBase ID: 748748
• Molecular Formular: C16H22ClN5O3
• Molecular Mass: 367.83058
• Monoisotopic Mass: 367.14111727
• SMILES: c1(C(=O)NCCC)c(ccc(NC(=O)NCCN2C(=O)NCC2)c1)Cl
• Canonical SMILES: CCCNC(=O)c1cc(ccc1Cl)NC(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C16H22ClN5O3/c1-2-5-18-14(23)12-10-11(3-4-13(12)17)21-15(24)19-6-8-22-9-7-20-16(22)25/h3-4,10H,2,5-9H2,1H3,(H,18,23)(H,20,25)(H2,19,21,24)
• InChIKey: QEUDMGJBOWILDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-({[2-(2-oxoimidazolidin-1-yl)ethyl]carbamoyl}amino)-N-propylbenzamide
• IUPAC Traditional name: 2-chloro-5-({[2-(2-oxoimidazolidin-1-yl)ethyl]carbamoyl}amino)-N-propylbenzamide
• Synonyms: 2-chloro-5-[({[2-(2-oxoimidazolidin-1-yl)ethyl]amino}carbonyl)amino]-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.844897
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.6229224
• LogD (pH = 7.4): 0.6229211
• Log P: 0.62292254
• Molar Refractivity: 96.4416 cm^3
• Polarizability: 35.686626 Å^3
• Polar Surface Area: 102.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.37
• LOG S: -3.05
• Polar Surface Area: 102.57 Å^2
• Rotatable Bonds: 7