2-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)-N-[2-(2-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 566317
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: C(=O)(NCCc1c(OC)cccc1)CNC[C@@H]1[C@H](O)CCCC1
• Canonical SMILES: COc1ccccc1CCNC(=O)CNC[C@H]1CCCC[C@H]1O
• InChI: InChI=1S/C18H28N2O3/c1-23-17-9-5-3-6-14(17)10-11-20-18(22)13-19-12-15-7-2-4-8-16(15)21/h3,5-6,9,15-16,19,21H,2,4,7-8,10-13H2,1H3,(H,20,22)/t15-,16-/m1/s1
• InChIKey: TYBKQDFSQPNAKA-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)-N-[2-(2-methoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)-N-[2-(2-methoxyphenyl)ethyl]acetamide
• Synonyms: 2-({[(1R*,2R*)-2-hydroxycyclohexyl]methyl}amino)-N-[2-(2-methoxyphenyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.833474
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6356243
• LogD (pH = 7.4): -0.06986675
• Log P: 1.3264228
• Molar Refractivity: 90.6434 cm^3
• Polarizability: 35.726486 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: 4
• H Donor: 3
• Log P: 2.07
• LOG S: -3.31
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 8