N-cyclopentyl-N-[(2-methoxyphenyl)methyl]-2-(2-oxoazepan-1-yl)acetamide

• ChemBase ID: 762380
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: C(=O)(N(Cc1c(OC)cccc1)C1CCCC1)CN1C(=O)CCCCC1
• Canonical SMILES: COc1ccccc1CN(C(=O)CN1CCCCCC1=O)C1CCCC1
• InChI: InChI=1S/C21H30N2O3/c1-26-19-12-7-4-9-17(19)15-23(18-10-5-6-11-18)21(25)16-22-14-8-2-3-13-20(22)24/h4,7,9,12,18H,2-3,5-6,8,10-11,13-16H2,1H3
• InChIKey: JHRDFABTFAVZPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N-[(2-methoxyphenyl)methyl]-2-(2-oxoazepan-1-yl)acetamide
• IUPAC Traditional name: N-cyclopentyl-N-[(2-methoxyphenyl)methyl]-2-(2-oxoazepan-1-yl)acetamide
• Synonyms: N-cyclopentyl-N-(2-methoxybenzyl)-2-(2-oxoazepan-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.397121
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5731006
• LogD (pH = 7.4): 2.5731006
• Log P: 2.5731006
• Molar Refractivity: 101.5458 cm^3
• Polarizability: 39.584396 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.19
• LOG S: -4.54
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6