N-(1-cyclobutanecarbonylazepan-3-yl)-2-(3,4-dimethoxyphenyl)acetamide

• ChemBase ID: 759177
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: N1(C(=O)C2CCC2)CC(NC(=O)Cc2cc(c(cc2)OC)OC)CCCC1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NC1CCCCN(C1)C(=O)C1CCC1
• InChI: InChI=1S/C21H30N2O4/c1-26-18-10-9-15(12-19(18)27-2)13-20(24)22-17-8-3-4-11-23(14-17)21(25)16-6-5-7-16/h9-10,12,16-17H,3-8,11,13-14H2,1-2H3,(H,22,24)
• InChIKey: FVTWKGPEKJYEIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cyclobutanecarbonylazepan-3-yl)-2-(3,4-dimethoxyphenyl)acetamide
• IUPAC Traditional name: N-(1-cyclobutanecarbonylazepan-3-yl)-2-(3,4-dimethoxyphenyl)acetamide
• Synonyms: N-[1-(cyclobutylcarbonyl)azepan-3-yl]-2-(3,4-dimethoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.369929
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0924213
• LogD (pH = 7.4): 2.092422
• Log P: 2.092422
• Molar Refractivity: 103.1136 cm^3
• Polarizability: 40.274082 Å^3
• Polar Surface Area: 67.87 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: 1.65
• LOG S: -3.34
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6