N-cyclooctyl-2-{[(1R)-1-(3-methoxyphenyl)ethyl]amino}acetamide

• ChemBase ID: 663729
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: C(=O)(NC1CCCCCCC1)CN[C@@H](c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)[C@H](NCC(=O)NC1CCCCCCC1)C
• InChI: InChI=1S/C19H30N2O2/c1-15(16-9-8-12-18(13-16)23-2)20-14-19(22)21-17-10-6-4-3-5-7-11-17/h8-9,12-13,15,17,20H,3-7,10-11,14H2,1-2H3,(H,21,22)/t15-/m1/s1
• InChIKey: FCSKGOLODOFUNX-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclooctyl-2-{[(1R)-1-(3-methoxyphenyl)ethyl]amino}acetamide
• IUPAC Traditional name: N-cyclooctyl-2-{[(1R)-1-(3-methoxyphenyl)ethyl]amino}acetamide
• Synonyms: N-cyclooctyl-2-{[(1R)-1-(3-methoxyphenyl)ethyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.647101
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8039808
• LogD (pH = 7.4): 2.5350132
• Log P: 3.3736231
• Molar Refractivity: 93.2077 cm^3
• Polarizability: 36.952312 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.99
• LOG S: -4.93
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6