ethyl 2-chloro-5-({[(1S,2S)-2-hydroxycyclohexyl]carbamoyl}amino)benzoate

• ChemBase ID: 759733
• Molecular Formular: C16H21ClN2O4
• Molecular Mass: 340.80194
• Monoisotopic Mass: 340.11898484
• SMILES: c1(C(=O)OCC)c(ccc(NC(=O)N[C@@H]2[C@@H](O)CCCC2)c1)Cl
• Canonical SMILES: CCOC(=O)c1cc(ccc1Cl)NC(=O)N[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C16H21ClN2O4/c1-2-23-15(21)11-9-10(7-8-12(11)17)18-16(22)19-13-5-3-4-6-14(13)20/h7-9,13-14,20H,2-6H2,1H3,(H2,18,19,22)/t13-,14-/m0/s1
• InChIKey: RNMSSPBLGOUKMN-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-5-({[(1S,2S)-2-hydroxycyclohexyl]carbamoyl}amino)benzoate
• IUPAC Traditional name: ethyl 2-chloro-5-({[(1S,2S)-2-hydroxycyclohexyl]carbamoyl}amino)benzoate
• Synonyms: ethyl 2-chloro-5-[({[(1S*,2S*)-2-hydroxycyclohexyl]amino}carbonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.144798
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7897832
• LogD (pH = 7.4): 2.7897825
• Log P: 2.7897832
• Molar Refractivity: 88.4488 cm^3
• Polarizability: 33.67039 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.1
• LOG S: -4.33
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5