2-({4-cyclopentyl-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl}oxy)-N,N-diethylacetamide

• ChemBase ID: 605736
• Molecular Formular: C24H37N3O4
• Molecular Mass: 431.56828
• Monoisotopic Mass: 431.27840668
• SMILES: N1(C(=O)CN(CC(C1)OCC(=O)N(CC)CC)C1CCCC1)Cc1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)Cc1ccc(cc1)OC)C1CCCC1)CC
• InChI: InChI=1S/C24H37N3O4/c1-4-25(5-2)24(29)18-31-22-15-26(20-8-6-7-9-20)17-23(28)27(16-22)14-19-10-12-21(30-3)13-11-19/h10-13,20,22H,4-9,14-18H2,1-3H3
• InChIKey: YEZIKEHPHUKPLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-cyclopentyl-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl}oxy)-N,N-diethylacetamide
• IUPAC Traditional name: 2-({4-cyclopentyl-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl}oxy)-N,N-diethylacetamide
• Synonyms: 2-{[4-cyclopentyl-1-(4-methoxybenzyl)-2-oxo-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.811436
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.023241846
• LogD (pH = 7.4): 1.5855799
• Log P: 1.9033414
• Molar Refractivity: 121.1194 cm^3
• Polarizability: 47.332603 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.23
• LOG S: -0.48
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 6