4-cyclopentyl-N-[3-(2-methoxyethoxy)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase ID: 526070
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: C(=O)(N1CCN(C2CCCC2)CCC1)Nc1cc(OCCOC)ccc1
• Canonical SMILES: COCCOc1cccc(c1)NC(=O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H31N3O3/c1-25-14-15-26-19-9-4-6-17(16-19)21-20(24)23-11-5-10-22(12-13-23)18-7-2-3-8-18/h4,6,9,16,18H,2-3,5,7-8,10-15H2,1H3,(H,21,24)
• InChIKey: YWPBKWZGTZAVIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopentyl-N-[3-(2-methoxyethoxy)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-cyclopentyl-N-[3-(2-methoxyethoxy)phenyl]-1,4-diazepane-1-carboxamide
• Synonyms: 4-cyclopentyl-N-[3-(2-methoxyethoxy)phenyl]-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.996617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.82014805
• LogD (pH = 7.4): 0.77221256
• Log P: 2.3818972
• Molar Refractivity: 104.2265 cm^3
• Polarizability: 39.880432 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -4.19
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6