ethyl 2-[4-({[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}amino)phenyl]acetate

• ChemBase ID: 790237
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: C(=O)(Nc1ccc(CC(=O)OCC)cc1)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)NC(=O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C17H24N2O4/c1-2-23-16(21)11-12-3-5-13(6-4-12)18-17(22)19-14-7-9-15(20)10-8-14/h3-6,14-15,20H,2,7-11H2,1H3,(H2,18,19,22)/t14-,15-
• InChIKey: MGXNABZNQYTYFU-SHTZXODSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-({[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}amino)phenyl]acetate
• IUPAC Traditional name: ethyl 2-[4-({[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}amino)phenyl]acetate
• Synonyms: ethyl [4-({[(trans-4-hydroxycyclohexyl)amino]carbonyl}amino)phenyl]acetate

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.6540887
• Log P: 1.654089
• Molar Refractivity: 88.0034 cm^3
• Polarizability: 33.59496 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.540685
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.654089

供应商提供(Chembridge)

• Log P: 1.74
• LOG S: -3.02
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 3