2-chloro-4-({[2-(morpholin-4-yl)ethyl]carbamoyl}amino)-N-(propan-2-yl)benzamide

• ChemBase ID: 542957
• Molecular Formular: C17H25ClN4O3
• Molecular Mass: 368.8584
• Monoisotopic Mass: 368.16151836
• SMILES: c1(C(=O)NC(C)C)c(cc(NC(=O)NCCN2CCOCC2)cc1)Cl
• Canonical SMILES: CC(NC(=O)c1ccc(cc1Cl)NC(=O)NCCN1CCOCC1)C
• InChI: InChI=1S/C17H25ClN4O3/c1-12(2)20-16(23)14-4-3-13(11-15(14)18)21-17(24)19-5-6-22-7-9-25-10-8-22/h3-4,11-12H,5-10H2,1-2H3,(H,20,23)(H2,19,21,24)
• InChIKey: KOAJCLCNTNFJIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-({[2-(morpholin-4-yl)ethyl]carbamoyl}amino)-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 2-chloro-N-isopropyl-4-({[2-(morpholin-4-yl)ethyl]carbamoyl}amino)benzamide
• Synonyms: 2-chloro-N-isopropyl-4-({[(2-morpholin-4-ylethyl)amino]carbonyl}amino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.712674
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6156539
• LogD (pH = 7.4): 1.3292075
• Log P: 1.3529748
• Molar Refractivity: 99.5353 cm^3
• Polarizability: 37.342255 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.46
• LOG S: -3.14
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6