N-(4-chloro-2,6-dimethylphenyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase ID: 388112
• Molecular Formular: C19H28ClN3O3
• Molecular Mass: 381.89692
• Monoisotopic Mass: 381.18191945
• SMILES: C(=O)(Nc1c(cc(cc1C)Cl)C)N1CC(OCCC1)CN1CCOCC1
• Canonical SMILES: Clc1cc(C)c(c(c1)C)NC(=O)N1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C19H28ClN3O3/c1-14-10-16(20)11-15(2)18(14)21-19(24)23-4-3-7-26-17(13-23)12-22-5-8-25-9-6-22/h10-11,17H,3-9,12-13H2,1-2H3,(H,21,24)
• InChIKey: MJPBVMKOIKZLMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-2,6-dimethylphenyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: N-(4-chloro-2,6-dimethylphenyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide
• Synonyms: N-(4-chloro-2,6-dimethylphenyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.745306
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7552559
• LogD (pH = 7.4): 2.620388
• Log P: 2.6570206
• Molar Refractivity: 104.982 cm^3
• Polarizability: 39.793518 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -3.88
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 3