2-(3-{[(butan-2-yl)(cyclopentyl)amino]methyl}phenoxy)acetamide

• ChemBase ID: 439867
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: N(Cc1cc(OCC(=O)N)ccc1)(C1CCCC1)C(CC)C
• Canonical SMILES: CCC(N(C1CCCC1)Cc1cccc(c1)OCC(=O)N)C
• InChI: InChI=1S/C18H28N2O2/c1-3-14(2)20(16-8-4-5-9-16)12-15-7-6-10-17(11-15)22-13-18(19)21/h6-7,10-11,14,16H,3-5,8-9,12-13H2,1-2H3,(H2,19,21)
• InChIKey: GPDZBQWIKPDQJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[(butan-2-yl)(cyclopentyl)amino]methyl}phenoxy)acetamide
• IUPAC Traditional name: 2-(3-{[cyclopentyl(sec-butyl)amino]methyl}phenoxy)acetamide
• Synonyms: 2-(3-{[sec-butyl(cyclopentyl)amino]methyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.31284
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.40881014
• LogD (pH = 7.4): 0.13273509
• Log P: 3.0786192
• Molar Refractivity: 89.0753 cm^3
• Polarizability: 35.10829 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.23
• LOG S: -4.18
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 8