N-[3-({[2-(azepan-1-yl)ethyl]carbamoyl}amino)-4-chlorophenyl]-2-methoxyacetamide

• ChemBase ID: 616403
• Molecular Formular: C18H27ClN4O3
• Molecular Mass: 382.88498
• Monoisotopic Mass: 382.17716842
• SMILES: C(=O)(Nc1cc(NC(=O)COC)ccc1Cl)NCCN1CCCCCC1
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)NCCN1CCCCCC1)Cl
• InChI: InChI=1S/C18H27ClN4O3/c1-26-13-17(24)21-14-6-7-15(19)16(12-14)22-18(25)20-8-11-23-9-4-2-3-5-10-23/h6-7,12H,2-5,8-11,13H2,1H3,(H,21,24)(H2,20,22,25)
• InChIKey: KGKCIVHDFDWQKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[2-(azepan-1-yl)ethyl]carbamoyl}amino)-4-chlorophenyl]-2-methoxyacetamide
• IUPAC Traditional name: N-[3-({[2-(azepan-1-yl)ethyl]carbamoyl}amino)-4-chlorophenyl]-2-methoxyacetamide
• Synonyms: N-[3-({[(2-azepan-1-ylethyl)amino]carbonyl}amino)-4-chlorophenyl]-2-methoxyacetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 3
• Log P: 3.23
• LOG S: -4.75
• Polar Surface Area: 82.7 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.972426
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0066749
• LogD (pH = 7.4): 0.6677309
• Log P: 2.0822995
• Molar Refractivity: 105.3777 cm^3
• Polarizability: 39.365738 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7