3-(azocan-1-yl)-N-{2-[(2-methoxyphenyl)carbamoyl]ethyl}propanamide

• ChemBase ID: 776521
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: N(C(=O)CCNC(=O)CCN1CCCCCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)CCNC(=O)CCN1CCCCCCC1
• InChI: InChI=1S/C20H31N3O3/c1-26-18-10-6-5-9-17(18)22-20(25)11-13-21-19(24)12-16-23-14-7-3-2-4-8-15-23/h5-6,9-10H,2-4,7-8,11-16H2,1H3,(H,21,24)(H,22,25)
• InChIKey: ZIHOKPMLPUHJQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azocan-1-yl)-N-{2-[(2-methoxyphenyl)carbamoyl]ethyl}propanamide
• IUPAC Traditional name: 3-(azocan-1-yl)-N-{2-[(2-methoxyphenyl)carbamoyl]ethyl}propanamide
• Synonyms: 3-azocan-1-yl-N-{3-[(2-methoxyphenyl)amino]-3-oxopropyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.454155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4164675
• LogD (pH = 7.4): -0.6006628
• Log P: 2.053029
• Molar Refractivity: 104.3595 cm^3
• Polarizability: 39.99117 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.91
• LOG S: -4.32
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8