N-(2-chloro-4-{2-[4-(propan-2-yl)morpholin-2-yl]acetamido}phenyl)propanamide

• ChemBase ID: 738659
• Molecular Formular: C18H26ClN3O3
• Molecular Mass: 367.87034
• Monoisotopic Mass: 367.16626939
• SMILES: N1(CC(CC(=O)Nc2cc(c(NC(=O)CC)cc2)Cl)OCC1)C(C)C
• Canonical SMILES: CCC(=O)Nc1ccc(cc1Cl)NC(=O)CC1OCCN(C1)C(C)C
• InChI: InChI=1S/C18H26ClN3O3/c1-4-17(23)21-16-6-5-13(9-15(16)19)20-18(24)10-14-11-22(12(2)3)7-8-25-14/h5-6,9,12,14H,4,7-8,10-11H2,1-3H3,(H,20,24)(H,21,23)
• InChIKey: XCCVIFVRAFDZFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-4-{2-[4-(propan-2-yl)morpholin-2-yl]acetamido}phenyl)propanamide
• IUPAC Traditional name: N-{2-chloro-4-[2-(4-isopropylmorpholin-2-yl)acetamido]phenyl}propanamide
• Synonyms: N-(2-chloro-4-{[(4-isopropylmorpholin-2-yl)acetyl]amino}phenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.797765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.44049665
• LogD (pH = 7.4): 2.1035445
• Log P: 2.496408
• Molar Refractivity: 101.2562 cm^3
• Polarizability: 38.21935 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.84
• LOG S: -3.45
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6