N-[2-(1-hydroxycyclopentyl)ethyl]-2-[(3-methoxyphenyl)amino]butanamide

• ChemBase ID: 842908
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: C(=O)(C(Nc1cc(OC)ccc1)CC)NCCC1(O)CCCC1
• Canonical SMILES: CCC(C(=O)NCCC1(O)CCCC1)Nc1cccc(c1)OC
• InChI: InChI=1S/C18H28N2O3/c1-3-16(20-14-7-6-8-15(13-14)23-2)17(21)19-12-11-18(22)9-4-5-10-18/h6-8,13,16,20,22H,3-5,9-12H2,1-2H3,(H,19,21)
• InChIKey: WYHBWCAYEVLDNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-hydroxycyclopentyl)ethyl]-2-[(3-methoxyphenyl)amino]butanamide
• IUPAC Traditional name: N-[2-(1-hydroxycyclopentyl)ethyl]-2-[(3-methoxyphenyl)amino]butanamide
• Synonyms: N-[2-(1-hydroxycyclopentyl)ethyl]-2-[(3-methoxyphenyl)amino]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.686709
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9225888
• LogD (pH = 7.4): 1.9226831
• Log P: 1.9226844
• Molar Refractivity: 91.9969 cm^3
• Polarizability: 35.343864 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.88
• LOG S: -4.0
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 8